- 1 of 8 defined stereocentres
(3beta)-3,11-Dihydroxyandrostan-17-one
CC12CC[C@@H](CC1CCC3C2C(CC4(C3CCC4=O)C)O)O
InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,17?,18?,19?/m0/s1
PIXFHVWJOVNKQK-HJJNUGAVSA-N
CSID:10128, http://www.chemspider.com/Chemical-Structure.10128.html (accessed 12:57, Apr 19, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.47 (Adapted Stein & Brown method) Melting Pt (deg C): 167.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-011 (Modified Grain method) MP (exp database): 235 deg C Subcooled liquid VP: 1.6E-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): 251.1 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 78.2 mg/L (23 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8845.3 mg/L Wat Sol (Exper. database match) = 78.20 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.397E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -8.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5581 Biowin2 (Non-Linear Model) : 0.0471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3952 (weeks-months) Biowin4 (Primary Survey Model) : 3.3354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6090 Biowin6 (MITI Non-Linear Model): 0.1784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8413 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): 2.13E-006 Pa (1.6E-008 mm Hg) Log Koa (Koawin est ): 9.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41 Octanol/air (Koa) model: 0.00219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6435 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.349 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.09 Log Koc: 1.846 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 = 0.789 (BCF = 6.154) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 2.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.399E+006 hours (1.833E+005 days) Half-Life from Model Lake : 4.799E+007 hours (1.999E+006 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.163 4.7 1000 Water 28.9 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 961 hr
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