- 7 of 7 defined stereocentres
(3alpha,5alpha)-17-Oxoandrostan-3-yl benzoate
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)c5ccccc5
InChI=1S/C26H34O3/c1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h3-7,18-22H,8-16H2,1-2H3/t18-,19+,20-,21-,22-,25-,26-/m0/s1
KNDUBESZKGHTSA-CJVRWNGOSA-N
CSID:99737, http://www.chemspider.com/Chemical-Structure.99737.html (accessed 01:58, Mar 29, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.35 (Adapted Stein & Brown method) Melting Pt (deg C): 195.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-009 (Modified Grain method) Subcooled liquid VP: 1.72E-007 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): 0.06312 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.303E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -5.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5009 Biowin2 (Non-Linear Model) : 0.3510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0427 (months ) Biowin4 (Primary Survey Model) : 3.1832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4167 Biowin6 (MITI Non-Linear Model): 0.0650 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3534 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): 2.29E-005 Pa (1.72E-007 mm Hg) Log Koa (Koawin est ): 11.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.131 Octanol/air (Koa) model: 0.0248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.825 Mackay model : 0.913 Octanol/air (Koa) model: 0.665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7048 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.923E+005 Log Koc: 5.466 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.555 (BCF = 3592) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 8.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.417E+004 hours (590.3 days) Half-Life from Model Lake : 1.547E+005 hours (6447 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.0676 6.16 1000 Water 4.91 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 44.5 1.3e+004 0 Persistence Time: 3.23e+003 hr
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