- 7 of 7 defined stereocentres
(5beta)-Pregnane-3,11,20-trione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15+,16-,17+,19-,20+,21-/m1/s1
AHRWWYGWQKBKBF-PCHYHQBZSA-N
CSID:92268, http://www.chemspider.com/Chemical-Structure.92268.html (accessed 09:45, Dec 11, 2023)
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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.03 (Adapted Stein & Brown method) Melting Pt (deg C): 173.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-007 (Modified Grain method) Subcooled liquid VP: 5.16E-006 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): 126.1 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-011 atm-m3/mole Group Method: 9.09E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.172E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -8.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2428 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9772 (months ) Biowin4 (Primary Survey Model) : 2.9974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4387 Biowin6 (MITI Non-Linear Model): 0.0822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0096 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): 0.000688 Pa (5.16E-006 mm Hg) Log Koa (Koawin est ): 10.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00436 Octanol/air (Koa) model: 0.0177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 0.586 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9134 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.991 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.321E+004 Log Koc: 4.121 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 = 0.931 (BCF = 8.527) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 9.09E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.171E+010 hours (4.879E+008 days) Half-Life from Model Lake : 1.277E+011 hours (5.322E+009 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 7.42e-007 5.98 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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