Try beta.chemspider
- 2 of 2 defined stereocentres
[(3aS,7aS)-6-Formyl-2,2,4-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl](oxo)acetic acid
CC1=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C(=O)C(=O)O
InChI=1S/C15H18O4/c1-8-11-6-15(2,3)5-9(11)4-10(7-16)12(8)13(17)14(18)19/h4,7,9,11H,5-6H2,1-3H3,(H,18,19)/t9-,11-/m1/s1
FUUQWZJSFLVSPA-MWLCHTKSSA-N
CSID:20087669, http://www.chemspider.com/Chemical-Structure.20087669.html (accessed 02:35, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.03 (Adapted Stein & Brown method) Melting Pt (deg C): 158.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-007 (Modified Grain method) Subcooled liquid VP: 9.82E-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): 358.9 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1725.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.001E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -9.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7961 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7943 (weeks ) Biowin4 (Primary Survey Model) : 3.8981 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6637 Biowin6 (MITI Non-Linear Model): 0.3849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3378 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00131 Pa (9.82E-006 mm Hg) Log Koa (Koawin est ): 12.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00229 Octanol/air (Koa) model: 0.746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0764 Mackay model : 0.155 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3491 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.238 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.591400 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.366 Min Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.57 Log Koc: 1.133 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 = 0.500 (BCF = 3.162) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.647E+008 hours (1.52E+007 days) Half-Life from Model Lake : 3.979E+009 hours (1.658E+008 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 5.18e-005 0.659 1000 Water 18.6 360 1000 Soil 81.2 720 1000 Sediment 0.132 3.24e+003 0 Persistence Time: 753 hr
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