2,2,3-Trimethyl-3-{[2-(4-methylphenyl)ethoxy]carbonyl}cyclopentanecarboxylic acid
Cc1ccc(cc1)CCOC(=O)C2(CCC(C2(C)C)C(=O)O)C
InChI=1S/C19H26O4/c1-13-5-7-14(8-6-13)10-12-23-17(22)19(4)11-9-15(16(20)21)18(19,2)3/h5-8,15H,9-12H2,1-4H3,(H,20,21)
RGCMZDAAEOIYLZ-UHFFFAOYSA-N
CSID:182279, http://www.chemspider.com/Chemical-Structure.182279.html (accessed 16:03, Apr 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.48 (Adapted Stein & Brown method) Melting Pt (deg C): 169.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-008 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 0.5776 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.485E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -7.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5843 Biowin2 (Non-Linear Model) : 0.7145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4264 (weeks-months) Biowin4 (Primary Survey Model) : 3.5589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5462 Biowin6 (MITI Non-Linear Model): 0.3115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7623 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): 0.000371 Pa (2.78E-006 mm Hg) Log Koa (Koawin est ): 13.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00809 Octanol/air (Koa) model: 3.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.393 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5638 E-12 cm3/molecule-sec Half-Life = 0.789 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.463 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1749 Log Koc: 3.243 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.252E-002 L/mol-sec Kb Half-Life at pH 8: 128.316 days Kb Half-Life at pH 7: 3.513 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 4.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.115E+006 hours (8.812E+004 days) Half-Life from Model Lake : 2.307E+007 hours (9.613E+005 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.00348 18.9 1000 Water 6.01 900 1000 Soil 62.3 1.8e+003 1000 Sediment 31.6 8.1e+003 0 Persistence Time: 2.62e+003 hr
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