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- 6 of 6 defined stereocentres
3-(Cyclopentyloxy)-20-oxopregna-3,5-dien-17-yl acetate
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OC5CCCC5)C)C)OC(=O)C
InChI=1S/C28H40O4/c1-18(29)28(32-19(2)30)16-13-25-23-10-9-20-17-22(31-21-7-5-6-8-21)11-14-26(20,3)24(23)12-15-27(25,28)4/h9,17,21,23-25H,5-8,10-16H2,1-4H3/t23-,24+,25+,26+,27+,28+/m1/s1
NSRLWNNZHGRGJS-JVACCQEYSA-N
CSID:8496511, http://www.chemspider.com/Chemical-Structure.8496511.html (accessed 18:41, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.42 (Adapted Stein & Brown method) Melting Pt (deg C): 203.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.07E-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): 0.00733 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.147E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -4.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1804 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6981 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3479 Biowin6 (MITI Non-Linear Model): 0.0264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2716 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): 1.08E-005 Pa (8.07E-008 mm Hg) Log Koa (Koawin est ): 10.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.279 Octanol/air (Koa) model: 0.0233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 373.3937 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.625 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.112503 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.644 Min Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.609E+004 Log Koc: 4.881 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.139 (BCF = 1.378e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 4.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2510 hours (104.6 days) Half-Life from Model Lake : 2.756E+004 hours (1148 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.000654 0.13 1000 Water 1.23 4.32e+003 1000 Soil 43.8 8.64e+003 1000 Sediment 54.9 3.89e+004 0 Persistence Time: 9.52e+003 hr
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