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2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl 2-fluoro-4-methoxybenzoate
Fc1c(ccc(OC)c1)C(=O)OCc2c(cc(cc2C)C(C)(C)C)C
InChI=1S/C21H25FO3/c1-13-9-15(21(3,4)5)10-14(2)18(13)12-25-20(23)17-8-7-16(24-6)11-19(17)22/h7-11H,12H2,1-6H3
XFSGOCJWVLZXRD-UHFFFAOYSA-N
CSID:5809842, http://www.chemspider.com/Chemical-Structure.5809842.html (accessed 11:48, Jun 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.02 (Adapted Stein & Brown method) Melting Pt (deg C): 148.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-007 (Modified Grain method) Subcooled liquid VP: 8.78E-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): 0.01 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-007 atm-m3/mole Group Method: 1.34E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.207E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -4.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0051 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7514 (months ) Biowin4 (Primary Survey Model) : 3.3798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3814 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6946 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): 0.00117 Pa (8.78E-006 mm Hg) Log Koa (Koawin est ): 11.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00256 Octanol/air (Koa) model: 0.0653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0847 Mackay model : 0.17 Octanol/air (Koa) model: 0.839 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.4736 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.159E+004 Log Koc: 4.855 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.448 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.552 (BCF = 3.568e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 812.8 hours (33.87 days) Half-Life from Model Lake : 9022 hours (375.9 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.0512 5.41 1000 Water 1.66 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.55e+003 hr
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