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3-Hydroxy-2-methylandrostan-17-one
CC1CC2(C(CCC3C2CCC4(C3CCC4=O)C)CC1O)C
InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-17,21H,4-11H2,1-3H3
FDGQIVOIHOIMNK-UHFFFAOYSA-N
CSID:213466, http://www.chemspider.com/Chemical-Structure.213466.html (accessed 08:29, Jun 5, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.37 (Adapted Stein & Brown method) Melting Pt (deg C): 144.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-008 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 39.63 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.688E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -6.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4003 Biowin2 (Non-Linear Model) : 0.0164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.2088 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4541 Biowin6 (MITI Non-Linear Model): 0.0791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0536 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): 3.61E-005 Pa (2.71E-007 mm Hg) Log Koa (Koawin est ): 9.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.083 Octanol/air (Koa) model: 0.00214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.75 Mackay model : 0.869 Octanol/air (Koa) model: 0.146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.3332 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2317 Log Koc: 3.365 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 = 1.982 (BCF = 96.01) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 8.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.208E+005 hours (5032 days) Half-Life from Model Lake : 1.318E+006 hours (5.49E+004 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0714 5.42 1000 Water 11.7 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.961 1.3e+004 0 Persistence Time: 2.07e+003 hr
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