- 6 of 6 defined stereocentres
(17beta)-3-Oxoestr-4-en-17-yl 3-phenylpropanoate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCc4ccccc4)CCC5=CC(=O)CC[C@H]35
InChI=1S/C27H34O3/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/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
UBWXUGDQUBIEIZ-QNTYDACNSA-N
CSID:199761, http://www.chemspider.com/Chemical-Structure.199761.html (accessed 23:42, Apr 18, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.97 (Adapted Stein & Brown method) Melting Pt (deg C): 206.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) MP (exp database): 95-96 deg C Subcooled liquid VP: 4.92E-008 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): 0.02015 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.735E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -6.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7338 Biowin2 (Non-Linear Model) : 0.8198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1535 (months ) Biowin4 (Primary Survey Model) : 3.2508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2931 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9889 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): 6.56E-006 Pa (4.92E-008 mm Hg) Log Koa (Koawin est ): 12.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.457 Octanol/air (Koa) model: 0.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.7371 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.139 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.3E+005 Log Koc: 5.799 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 = 3.935 (BCF = 8618) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 1.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.382E+004 hours (2659 days) Half-Life from Model Lake : 6.963E+005 hours (2.901E+004 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.0146 1.41 1000 Water 2.87 1.44e+003 1000 Soil 39 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 3.97e+003 hr
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