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- Double-bond stereo
(16E)-16-Benzylideneandrost-5-ene-3,17-diol
CC12CCC(CC1=CCC3C2CCC4(C3C/C(=C\c5ccccc5)/C4O)C)O
InChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-8,14,20-24,27-28H,9-13,15-16H2,1-2H3/b18-14+
UJAGXNQAAJDDLR-NBVRZTHBSA-N
CSID:5019712, http://www.chemspider.com/Chemical-Structure.5019712.html (accessed 21:55, May 8, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.93 (Adapted Stein & Brown method) Melting Pt (deg C): 208.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-010 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): 0.03522 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -5.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6450 Biowin2 (Non-Linear Model) : 0.1445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2803 (weeks-months) Biowin4 (Primary Survey Model) : 3.2585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2980 Biowin6 (MITI Non-Linear Model): 0.0200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7748 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): 1.55E-008 Pa (1.16E-010 mm Hg) Log Koa (Koawin est ): 11.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 194 Octanol/air (Koa) model: 0.158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.0811 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 96.118752 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.224E+004 Log Koc: 4.718 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 = 3.873 (BCF = 7458) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 3.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.442E+004 hours (1434 days) Half-Life from Model Lake : 3.756E+005 hours (1.565E+004 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00461 0.232 1000 Water 4.37 900 1000 Soil 36.6 1.8e+003 1000 Sediment 59.1 8.1e+003 0 Persistence Time: 2.39e+003 hr
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