Try beta.chemspider
- 5 of 6 defined stereocentres
(8S,9S,13S,14S,17S)-11-Chloro-13-ethyl-3-hydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl acetate
O=C(O[C@H]4CC[C@@H]2[C@@]4(CC(Cl)[C@@H]3c1ccc(O)cc1CC[C@@H]23)CC)C
InChI=1S/C21H27ClO3/c1-3-21-11-18(22)20-15-7-5-14(24)10-13(15)4-6-16(20)17(21)8-9-19(21)25-12(2)23/h5,7,10,16-20,24H,3-4,6,8-9,11H2,1-2H3/t16-,17-,18?,19-,20+,21-/m0/s1
GZUFPMINFPXEAZ-XDIVUSCESA-N
CSID:8536763, http://www.chemspider.com/Chemical-Structure.8536763.html (accessed 11:12, May 3, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.14 (Adapted Stein & Brown method) Melting Pt (deg C): 180.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-009 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.3122 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-009 atm-m3/mole Group Method: 1.58E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.240E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -7.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6788 Biowin2 (Non-Linear Model) : 0.6039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0588 (months ) Biowin4 (Primary Survey Model) : 3.2017 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2473 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2051 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 12.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8380 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.709E+005 Log Koc: 5.673 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 = 3.627 (BCF = 4240) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 1.58E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.059E+008 hours (2.941E+007 days) Half-Life from Model Lake : 7.701E+009 hours (3.209E+008 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 3.51e-005 2.2 1000 Water 3.58 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 38.3 1.3e+004 0 Persistence Time: 4.52e+003 hr
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