Try beta.chemspider
- 5 of 5 defined stereocentres
(8alpha,9beta,13alpha,14beta,17alpha)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 3-phenylpropanoate
C[C@@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@H]1CC[C@H]2OC(=O)CCc5ccccc5)O
InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m0/s1
LQWSQQKTZLDGME-JALMGQTISA-N
CSID:5145673, http://www.chemspider.com/Chemical-Structure.5145673.html (accessed 03:14, Jul 3, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.91 (Adapted Stein & Brown method) Melting Pt (deg C): 213.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-011 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 0.008592 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-010 atm-m3/mole Group Method: 1.34E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.082E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -7.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9531 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0871 (months ) Biowin4 (Primary Survey Model) : 3.1786 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1146 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6511 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): 4.49E-007 Pa (3.37E-009 mm Hg) Log Koa (Koawin est ): 15.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68 Octanol/air (Koa) model: 334 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.3702 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.114E+007 Log Koc: 7.047 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.355E-002 L/mol-sec Kb Half-Life at pH 8: 126.236 days Kb Half-Life at pH 7: 3.456 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.608 (BCF = 4.058e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 1.34E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.788E+008 hours (3.662E+007 days) Half-Life from Model Lake : 9.587E+009 hours (3.995E+008 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00104 2.05 1000 Water 1.27 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 6.05e+003 hr
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