Try beta.chemspider
- 2 of 3 defined stereocentres
(4aR,7R)-7-Isopropenyl-4a-methyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid
CC(=C)[C@@H]1CC[C@]2(CCC=C(C2C1)C(=O)O)C
InChI=1S/C15H22O2/c1-10(2)11-6-8-15(3)7-4-5-12(14(16)17)13(15)9-11/h5,11,13H,1,4,6-9H2,2-3H3,(H,16,17)/t11-,13?,15-/m1/s1
OKCQGVKXNGQQFZ-IMORHIPNSA-N
CSID:4936631, http://www.chemspider.com/Chemical-Structure.4936631.html (accessed 19:09, May 7, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.36 (Adapted Stein & Brown method) Melting Pt (deg C): 111.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-005 (Modified Grain method) Subcooled liquid VP: 0.0002 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): 3.383 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.598E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -4.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5247 Biowin2 (Non-Linear Model) : 0.1980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8338 (weeks ) Biowin4 (Primary Survey Model) : 3.7418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4067 Biowin6 (MITI Non-Linear Model): 0.1601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2123 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): 0.0267 Pa (0.0002 mm Hg) Log Koa (Koawin est ): 9.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 0.000343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00405 Mackay model : 0.00892 Octanol/air (Koa) model: 0.0267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3093 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.347 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1239 Log Koc: 3.093 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 = 0.750 (BCF = 5.623) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 436.6 hours (18.19 days) Half-Life from Model Lake : 4892 hours (203.8 days) Removal In Wastewater Treatment: Total removal: 79.81 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.10 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.118 1.46 1000 Water 17.5 360 1000 Soil 59.2 720 1000 Sediment 23.2 3.24e+003 0 Persistence Time: 587 hr
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