- 6 of 6 defined stereocentres
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-Hydroxyethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]ethanone
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H](C3)CCO)C
InChI=1S/C18H30O2/c1-12(20)16-5-6-17-15-4-3-13(8-10-19)11-14(15)7-9-18(16,17)2/h13-17,19H,3-11H2,1-2H3/t13-,14+,15+,16+,17-,18+/m0/s1
OOTXTVKIKCULJJ-UIGZQWRCSA-N
CSID:112671, http://www.chemspider.com/Chemical-Structure.112671.html (accessed 12:14, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.29 (Adapted Stein & Brown method) Melting Pt (deg C): 129.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 56.19 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-008 atm-m3/mole Group Method: 4.77E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -6.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5966 Biowin2 (Non-Linear Model) : 0.1188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5092 (weeks-months) Biowin4 (Primary Survey Model) : 3.3998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5302 Biowin6 (MITI Non-Linear Model): 0.2027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5073 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 9.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2298 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 868.9 Log Koc: 2.939 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 = 1.982 (BCF = 95.84) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 4.77E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.048E+006 hours (8.534E+004 days) Half-Life from Model Lake : 2.234E+007 hours (9.31E+005 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.00596 8.22 1000 Water 11.8 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.812 8.1e+003 0 Persistence Time: 1.81e+003 hr
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