Try beta.chemspider
2,2-Dimethylpropyl 4-(trifluoromethyl)benzoate
CC(C)(C)COC(=O)c1ccc(cc1)C(F)(F)F
InChI=1S/C13H15F3O2/c1-12(2,3)8-18-11(17)9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3
MWLUXIMHLPCFRZ-UHFFFAOYSA-N
CSID:520914, http://www.chemspider.com/Chemical-Structure.520914.html (accessed 19:56, May 12, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.23 (Adapted Stein & Brown method) Melting Pt (deg C): 43.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0124 (Modified Grain method) Subcooled liquid VP: 0.0183 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): 2.24 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.896E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -1.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0935 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0392 (months ) Biowin4 (Primary Survey Model) : 3.2734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4849 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0793 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): 2.44 Pa (0.0183 mm Hg) Log Koa (Koawin est ): 6.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-006 Octanol/air (Koa) model: 2.8E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.44E-005 Mackay model : 9.84E-005 Octanol/air (Koa) model: 2.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4353 E-12 cm3/molecule-sec Half-Life = 4.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.14E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4153 Log Koc: 3.618 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.620E-001 L/mol-sec Kb Half-Life at pH 8: 49.520 days Kb Half-Life at pH 7: 1.356 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.876 (BCF = 752.1) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 0.000937 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.654 hours Half-Life from Model Lake : 164.2 hours (6.843 days) Removal In Wastewater Treatment: Total removal: 69.41 percent Total biodegradation: 0.50 percent Total sludge adsorption: 58.28 percent Total to Air: 10.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.99 105 1000 Water 6.04 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.23 1.3e+004 0 Persistence Time: 1.59e+003 hr
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