Try beta.chemspider
- 3 of 10 defined stereocentres
(4beta,8xi,9xi,14xi,17xi)-3,20-Bis(dimethylamino)pregnan-4-ol
CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C)C)C)N(C)C
InChI=1S/C25H46N2O/c1-16(26(4)5)18-10-11-19-17-8-9-21-23(28)22(27(6)7)13-15-25(21,3)20(17)12-14-24(18,19)2/h16-23,28H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,22?,23-,24-,25-/m1/s1
PGZROPJTNZDXFV-PCYFNNAGSA-N
CSID:4475666, http://www.chemspider.com/Chemical-Structure.4475666.html (accessed 04:24, Apr 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.85 (Adapted Stein & Brown method) Melting Pt (deg C): 168.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-010 (Modified Grain method) Subcooled liquid VP: 2.12E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.737 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 456.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.617E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -9.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0581 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5620 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5307 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1262 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2561 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.83E-006 Pa (2.12E-008 mm Hg) Log Koa (Koawin est ): 13.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 16.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.1992 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.278E+004 Log Koc: 4.631 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.603 (BCF = 400.8) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 7.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.601E+008 hours (6.669E+006 days) Half-Life from Model Lake : 1.746E+009 hours (7.275E+007 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000559 1.15 1000 Water 3.89 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 3.53 3.89e+004 0 Persistence Time: 8.05e+003 hr
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