- 3 of 3 defined stereocentres
(5aS,8aS,8bR)-2,5a-Dimethyl-5,5a,7,8,8a,8b,9,10-octahydro-6H-cyclopenta[5,6]naphtho[2,1-b]furan-6-one
Cc1cc2c(o1)CC[C@H]3C2=CC[C@]4([C@H]3CCC4=O)C
InChI=1S/C17H20O2/c1-10-9-13-11-7-8-17(2)14(4-6-16(17)18)12(11)3-5-15(13)19-10/h7,9,12,14H,3-6,8H2,1-2H3/t12-,14-,17-/m0/s1
JITQHIVLOIAYRM-JDFRZJQESA-N
CSID:2299793, http://www.chemspider.com/Chemical-Structure.2299793.html (accessed 02:58, Apr 20, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.37 (Adapted Stein & Brown method) Melting Pt (deg C): 129.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000116 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): 13.86 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.555E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -4.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5577 Biowin2 (Non-Linear Model) : 0.1606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2484 (months ) Biowin4 (Primary Survey Model) : 3.1652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2392 Biowin6 (MITI Non-Linear Model): 0.0689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0333 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): 0.0155 Pa (0.000116 mm Hg) Log Koa (Koawin est ): 7.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000194 Octanol/air (Koa) model: 1.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00696 Mackay model : 0.0153 Octanol/air (Koa) model: 0.00134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.5536 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.625E+004 Log Koc: 4.211 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 = 2.182 (BCF = 152.2) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.96E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 479.9 hours (20 days) Half-Life from Model Lake : 5370 hours (223.7 days) Removal In Wastewater Treatment: Total removal: 19.82 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.49 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00734 0.243 1000 Water 13.9 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 2.19 1.3e+004 0 Persistence Time: 1.61e+003 hr
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