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2-Methyl-2-propanyl 5-amino-2-fluorobenzoate
CC(C)(C)OC(=O)c1cc(ccc1F)N
InChI=1S/C11H14FNO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,13H2,1-3H3
CFAFNDBKLVKVHO-UHFFFAOYSA-N
CSID:16168080, http://www.chemspider.com/Chemical-Structure.16168080.html (accessed 23:17, Apr 25, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.86 (Adapted Stein & Brown method) Melting Pt (deg C): 78.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00094 (Modified Grain method) Subcooled liquid VP: 0.003 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): 135.8 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 417.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-008 atm-m3/mole Group Method: 6.00E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.924E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -5.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4065 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1186 (months ) Biowin4 (Primary Survey Model) : 3.5236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3806 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1291 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): 0.4 Pa (0.003 mm Hg) Log Koa (Koawin est ): 8.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-006 Octanol/air (Koa) model: 0.000133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000271 Mackay model : 0.0006 Octanol/air (Koa) model: 0.0105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8169 E-12 cm3/molecule-sec Half-Life = 0.676 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 141.2 Log Koc: 2.150 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.440E-002 L/mol-sec Kb Half-Life at pH 8: 1.525 years Kb Half-Life at pH 7: 15.247 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.509 (BCF = 32.3) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 6E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.418E+004 hours (591 days) Half-Life from Model Lake : 1.549E+005 hours (6452 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.179 16.2 1000 Water 13.8 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.256 1.3e+004 0 Persistence Time: 1.98e+003 hr
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