Try beta.chemspider
- Double-bond stereo
- 2 of 8 defined stereocentres
(3alpha,8xi,9xi,10xi,13xi,14xi,17alpha,20E)-17-Hydroxy-21-phenylpregn-20-en-3-yl acetate
CC(=O)O[C@@H]1CCC2(C(C1)CCC3C2CCC4(C3CC[C@]4(/C=C/c5ccccc5)O)C)C
InChI=1S/C29H40O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-8,11,17,22-26,31H,9-10,12-16,18-19H2,1-3H3/b17-11+/t22?,23-,24?,25?,26?,27?,28?,29+/m1/s1
JBTRSWYBSZRTOK-XCWBTWAUSA-N
CSID:4644369, http://www.chemspider.com/Chemical-Structure.4644369.html (accessed 23:38, May 6, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.81 (Adapted Stein & Brown method) Melting Pt (deg C): 212.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-012 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.005919 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.029E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -7.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2902 Biowin2 (Non-Linear Model) : 0.0771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7601 (months ) Biowin4 (Primary Survey Model) : 2.9913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2542 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5224 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): 2.71E-008 Pa (2.03E-010 mm Hg) Log Koa (Koawin est ): 14.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 111 Octanol/air (Koa) model: 26.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.1762 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.7762 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.019E+005 Log Koc: 5.904 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.782 (BCF = 6.06e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 2.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.228E+005 hours (2.178E+004 days) Half-Life from Model Lake : 5.704E+006 hours (2.377E+005 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0228 2.57 1000 Water 1.54 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.71e+003 hr
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