- Double-bond stereo
- 7 of 7 defined stereocentres
(2Z,5alpha,17beta)-17-Hydroxy-2-(hydroxymethylene)-17-methylandrostan-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
ICMWWNHDUZJFDW-DHODBPELSA-N
CSID:4444502, http://www.chemspider.com/Chemical-Structure.4444502.html (accessed 09:06, Mar 30, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.33 (Adapted Stein & Brown method) Melting Pt (deg C): 189.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-011 (Modified Grain method) MP (exp database): 179 deg C Subcooled liquid VP: 2.04E-009 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): 21.31 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -7.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2030 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9655 (months ) Biowin4 (Primary Survey Model) : 3.0149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4197 Biowin6 (MITI Non-Linear Model): 0.0706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5403 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): 2.72E-007 Pa (2.04E-009 mm Hg) Log Koa (Koawin est ): 10.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11 Octanol/air (Koa) model: 0.016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.561 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.6795 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 202.7 Log Koc: 2.307 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 = 2.076 (BCF = 119.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.978E+005 hours (2.907E+004 days) Half-Life from Model Lake : 7.612E+006 hours (3.172E+005 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.0519 2.1 1000 Water 13.5 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 1.72e+003 hr
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