Try beta.chemspider
- 9 of 9 defined stereocentres
(2R,4aS,4bS,6aS,7S,8R,10aS,10bR,12aR)-7-Chloro-4a,6a,8-trimethyloctadecahydro-2-chrysenol
C[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1Cl)C)C)O
InChI=1S/C21H35ClO/c1-13-4-7-17-16-6-5-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,3)19(13)22/h13-19,23H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1
UMWMKSFDTADRMB-YAWPOEEYSA-N
CSID:169836, http://www.chemspider.com/Chemical-Structure.169836.html (accessed 09:55, Apr 26, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.69 (Adapted Stein & Brown method) Melting Pt (deg C): 143.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-008 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 0.1174 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-005 atm-m3/mole Group Method: 8.88E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.965E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -3.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2657 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0127 (months ) Biowin4 (Primary Survey Model) : 3.0807 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2671 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7570 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): 3.31E-005 Pa (2.48E-007 mm Hg) Log Koa (Koawin est ): 9.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0907 Octanol/air (Koa) model: 0.000914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.766 Mackay model : 0.879 Octanol/air (Koa) model: 0.0681 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0465 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.559E+004 Log Koc: 4.878 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 = 4.078 (BCF = 1.196e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 8.88E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.214E+004 hours (505.9 days) Half-Life from Model Lake : 1.326E+005 hours (5525 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.0521 6.41 1000 Water 2.35 1.44e+003 1000 Soil 37.9 2.88e+003 1000 Sediment 59.7 1.3e+004 0 Persistence Time: 4.32e+003 hr
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