![C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [bis (4-metoksifeniel) fenielmm etoksie] metiel] -4-hidroksi-λ-oxo-, (2s, 4r)-(ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [Bis (4-metoksifeniel) fenielmm etoksie] metiel] -4-hidroksi-λ-oxo-, (2s, 4r)-(ACI) het beeld bevat](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [bis (4-metoksifeniel) fenielmm etoksie] metiel] -4-hidroksi-λ-oxo-, (2s, 4r)-(ACI)
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 631.80 | - |
| Kookpunt (voorspel) | 779,4 ± 60,0 ° C | Druk: 760 Torr |
| Digtheid (voorspel) | 1,154 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 4,78 ± 0,10 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte o = c (o) ccccccccccc (= o) n1cc (o) cc1coc (c = 2c = cc = cc2) (c3 = cc = c (oc) c = c3) c4 = cc = c (oc) c = c = c4
Isomeriese glimlagte C (OC [C@H] 1N (C (CCCCCCCCCCCC (O) = O) = O) C [C@H] (O) C1) (C2 = CC = C (OC) C = C2) (C3 = CC = C (OC) C = C3) C4 = Cc = Cc = C4
Duim
Inchi = 1S/C38H49NO7/C1-44-34-22-18-30 (19-23-34) 38 (29-14-10-9-11-15-29,31-20-24-35 (45-2) 25-21-31) 46-28-32-26-33 (40) 27-39 (32) (32) 36 (41) 16-12-7-5-3-4-6-8-8-13-17-37 (42) 43/H9-11,14-15,18-25,32-33,40H, 3-8,12-13,16-17,26-28H2,1-2H3, (H, 42,43)/T32-, 33+/M0/S1
Inchi -sleutel
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1 Ander naam vir hierdie stof
(2S, 4R) -2-[[bis (4-methoxyphenyl) fenielmethoxy] metiel] -4-hidroksi-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Eiendom beskikbaar |
| Biologies |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 2,46 x 105 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2,46 x 105 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2,42 x 105 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.11 x 105 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 92400 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 14000 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1510 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 192 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 58.6 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 45.3 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| KOC | 2,52 x 105 | Ph 1; Temp: 25 ° C | (1) ACD |
| KOC | 2.51 x 105 | Ph 2; Temp: 25 ° C | (1) ACD |
| KOC | 2,47 x 105 | Ph 3; Temp: 25 ° C | (1) ACD |
| KOC | 2.16 x 105 | Ph 4; Temp: 25 ° C | (1) ACD |
| KOC | 94500 | Ph 5; Temp: 25 ° C | (1) ACD |
| KOC | 14300 | Ph 6; Temp: 25 ° C | (1) ACD |
| KOC | 1550 | Ph 7; Temp: 25 ° C | (1) ACD |
| KOC | 196 | Ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 59.9 | Ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 46.3 | Ph 10; Temp: 25 ° C | (1) ACD |
| logd | 7.40 | Ph 1; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| logd | 7.40 | Ph 2; Temp: 25 ° C | (1) ACD |
| logd | 7.39 | Ph 3; Temp: 25 ° C | (1) ACD |
| logd | 7.33 | Ph 4; Temp: 25 ° C | (1) ACD |
| logd | 6.97 | Ph 5; Temp: 25 ° C | (1) ACD |
| logd | 6.15 | Ph 6; Temp: 25 ° C | (1) ACD |
| logd | 5.19 | Ph 7; Temp: 25 ° C | (1) ACD |
| logd | 4.29 | Ph 8; Temp: 25 ° C | (1) ACD |
| logd | 3.77 | Ph 9; Temp: 25 ° C | (1) ACD |
| logd | 3.66 | Ph 10; Temp: 25 ° C | (1) ACD |
| logp | 7.397 ± 0.598 | Temp: 25 ° C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 1,3 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,3 x 10-4 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,3 x 10-4 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,3 x 10-4 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,5 x 10-4 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,5 x 10-4 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,3 x 10-3 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,021 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,17 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,55 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,69 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,3 x 10-3 g/l | Ongebufferde water pH 5,73; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 2.1 x 10-7 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.1 x 10-7 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.1 x 10-7 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.1 x 10-7 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2,4 x 10-7 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 5,5 x 10-7 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 3,6 x 10-6 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 3,4 x 10-5 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2,7 x 10-4 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 8,7 x 10-4 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre oplosbaarheid | 1,1 x 10-3 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2.1 x 10-6 mol/l | Ongebufferde water pH 5,73; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 631.80 | ||
| pka | 4,78 ± 0,10 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | -2,31 ± 0,60 | Die meeste basiese temp: 25 ° C | (1) ACD |
| Dampdruk | 1,42 x 10-25 Torr | Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,154 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 547,3 ± 3,0 cm3/mol | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 20 | (1) ACD | |
| H Acceptors | 8 | (1) ACD | |
| H -donateurs | 2 | (1) ACD | |
| H Skenker/Acceptor Sum | 10 | (1) ACD | |
| logp | 7.397 ± 0.598 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 631.80 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 106 A2 | (1) ACD | |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 779,4 ± 60,0 ° C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 118,97 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 425,2 ± 32,9 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1H NMR
13C NMR
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