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4-Cyanophenyl (trifluoroacetyl)carbamate
c1cc(ccc1C#N)OC(=O)NC(=O)C(F)(F)F
InChI=1S/C10H5F3N2O3/c11-10(12,13)8(16)15-9(17)18-7-3-1-6(5-14)2-4-7/h1-4H,(H,15,16,17)
BODVBPIPIZNONG-UHFFFAOYSA-N
CSID:1779125, http://www.chemspider.com/Chemical-Structure.1779125.html (accessed 23:12, May 11, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.01 (Adapted Stein & Brown method) Melting Pt (deg C): 167.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method) Subcooled liquid VP: 6.64E-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): 994.7 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.786E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -6.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4112 Biowin2 (Non-Linear Model) : 0.1567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0333 (months ) Biowin4 (Primary Survey Model) : 3.1357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1008 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.000885 Pa (6.64E-006 mm Hg) Log Koa (Koawin est ): 7.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00339 Octanol/air (Koa) model: 1.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.213 Octanol/air (Koa) model: 0.00149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3551 E-12 cm3/molecule-sec Half-Life = 30.123 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.67 Log Koc: 1.514 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.403E+011 L/mol-sec Kb Half-Life at pH 8: 0.000 seconds Kb Half-Life at pH 7: 0.000 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.261 (BCF = 1.824) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 5.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.645E+005 hours (6853 days) Half-Life from Model Lake : 1.794E+006 hours (7.476E+004 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0652 723 1000 Water 39.7 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.35e+003 hr
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