- 6 of 6 defined stereocentres
4-[(3S,3aR,5aR,6S,9aS,9bR)-3-Hydroxy-3a,6-dimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl]-2-butanone
CC(=O)CC[C@@]1(CCC[C@H]2[C@H]1CC[C@@]3([C@@H]2CC[C@@H]3O)C)C
InChI=1S/C19H32O2/c1-13(20)8-11-18(2)10-4-5-14-15(18)9-12-19(3)16(14)6-7-17(19)21/h14-17,21H,4-12H2,1-3H3/t14-,15+,16+,17-,18-,19+/m0/s1
RFAQLXDYODFWHC-ZOVJDJALSA-N
CSID:116057, http://www.chemspider.com/Chemical-Structure.116057.html (accessed 02:55, Mar 19, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.02 (Adapted Stein & Brown method) Melting Pt (deg C): 132.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 19.12 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-008 atm-m3/mole Group Method: 7.22E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.920E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -6.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4060 Biowin2 (Non-Linear Model) : 0.0193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2661 (weeks-months) Biowin4 (Primary Survey Model) : 3.2261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5441 Biowin6 (MITI Non-Linear Model): 0.2267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9605 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 10.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.00361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.224 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8976 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1267 Log Koc: 3.103 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 = 2.331 (BCF = 214.2) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 7.22E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.387E+006 hours (5.778E+004 days) Half-Life from Model Lake : 1.513E+007 hours (6.304E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00919 8.31 1000 Water 11.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.29 8.1e+003 0 Persistence Time: 1.84e+003 hr
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