Try beta.chemspider
- 7 of 7 defined stereocentres
(4alpha,5beta)-4-Chloro-4,5-epoxyestrane-3,17-dione
O=C3CC[C@@H]5[C@@H]2[C@H]([C@@H]1CCC(=O)[C@@]1(C)CC2)CC[C@@]54O[C@@]34Cl
InChI=1S/C18H23ClO3/c1-16-8-6-11-10(12(16)2-4-14(16)20)7-9-17-13(11)3-5-15(21)18(17,19)22-17/h10-13H,2-9H2,1H3/t10-,11+,12+,13-,16+,17-,18+/m1/s1
YFAMIZPDHDSKFJ-RWFSYPBOSA-N
CSID:9028624, http://www.chemspider.com/Chemical-Structure.9028624.html (accessed 22:48, Jun 15, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.81 (Adapted Stein & Brown method) Melting Pt (deg C): 164.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-007 (Modified Grain method) Subcooled liquid VP: 9.4E-006 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): 434.4 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1372.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.344E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -8.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4030 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6226 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7669 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4006 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1042 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): 0.00125 Pa (9.4E-006 mm Hg) Log Koa (Koawin est ): 9.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00239 Octanol/air (Koa) model: 0.00135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0796 Mackay model : 0.161 Octanol/air (Koa) model: 0.0976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.4372 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.6 Log Koc: 2.406 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.944E-011 L/mol-sec Ka Half-Life at pH 7: 7.460E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.487 (BCF = 3.071) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 1.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.831E+006 hours (2.846E+005 days) Half-Life from Model Lake : 7.452E+007 hours (3.105E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00109 5.65 1000 Water 36.3 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 0.0973 3.89e+004 0 Persistence Time: 2.11e+003 hr
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