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- 6 of 6 defined stereocentres
(17beta)-3-Oxoandrost-4-en-17-yl 3-cyclopentylpropanoate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C
InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
HPFVBGJFAYZEBE-ZLQWOROUSA-N
CSID:390140, http://www.chemspider.com/Chemical-Structure.390140.html (accessed 13:05, Apr 25, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.42 (Adapted Stein & Brown method) Melting Pt (deg C): 200.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-009 (Modified Grain method) MP (exp database): 155 deg C Subcooled liquid VP: 1.28E-007 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): 0.002509 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080313 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 : 5.54E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.303E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -4.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3643 Biowin2 (Non-Linear Model) : 0.0647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9808 (months ) Biowin4 (Primary Survey Model) : 3.1523 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4861 Biowin6 (MITI Non-Linear Model): 0.1005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4760 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (Koawin est ): 11.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: 0.119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3164 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.282E+005 Log Koc: 5.723 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.762 (BCF = 5.776e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 5.54E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2149 hours (89.53 days) Half-Life from Model Lake : 2.361E+004 hours (983.8 days) Removal In Wastewater Treatment: Total removal: 93.86 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 0.0197 2.11 1000 Water 1.54 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.66e+003 hr
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