Try beta.chemspider
- 6 of 6 defined stereocentres
(16beta,17beta)-16-Benzylestra-1,3,5(10)-triene-3,17-diol
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)CC4=CC=CC=C4)CCC5=C3C=CC(=C5)O
InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1
BLOLGUACGJBTQO-SKKBRJBHSA-N
CSID:8674289, http://www.chemspider.com/Chemical-Structure.8674289.html (accessed 10:56, May 15, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.87 (Adapted Stein & Brown method) Melting Pt (deg C): 206.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-012 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 0.4206 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-012 atm-m3/mole Group Method: 4.99E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.863E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -9.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9577 Biowin2 (Non-Linear Model) : 0.8448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1997 (months ) Biowin4 (Primary Survey Model) : 3.1397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0003 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5567 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): 5.83E-008 Pa (4.37E-010 mm Hg) Log Koa (Koawin est ): 15.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.5 Octanol/air (Koa) model: 1.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.1292 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.117E+006 Log Koc: 6.048 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 = 3.973 (BCF = 9388) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 4.99E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.234E+010 hours (9.308E+008 days) Half-Life from Model Lake : 2.437E+011 hours (1.015E+010 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.000347 1.97 1000 Water 2.24 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 5.31e+003 hr
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