Try beta.chemspider
- 3 of 3 defined stereocentres
(13S,14S,17S)-13-Ethyl-3-methoxy-7,11,12,13,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CC[C@]12CCC3=C([C@@H]1CC[C@@H]2O)CCc4c3ccc(c4)OC
InChI=1S/C20H26O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,18-19,21H,3-4,6,8-11H2,1-2H3/t18-,19-,20-/m0/s1
VOVSXUVLXBTVLM-UFYCRDLUSA-N
CSID:99869, http://www.chemspider.com/Chemical-Structure.99869.html (accessed 05:07, Apr 24, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.15 (Adapted Stein & Brown method) Melting Pt (deg C): 151.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 0.5251 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.154E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -6.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7669 Biowin2 (Non-Linear Model) : 0.7293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3546 (weeks-months) Biowin4 (Primary Survey Model) : 3.4018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3910 Biowin6 (MITI Non-Linear Model): 0.1498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2498 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 11.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 0.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.6434 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.4E+004 Log Koc: 4.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.707 (BCF = 5096) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 1.58E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.402E+004 hours (2667 days) Half-Life from Model Lake : 6.985E+005 hours (2.91E+004 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.00104 0.0462 1000 Water 5.64 900 1000 Soil 40.7 1.8e+003 1000 Sediment 53.7 8.1e+003 0 Persistence Time: 2.13e+003 hr
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