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- Double-bond stereo
Ethyl (3E)-4,4,4-trifluoro-3-(phenylhydrazono)butanoate
CCOC(=O)C/C(=N\Nc1ccccc1)/C(F)(F)F
InChI=1S/C12H13F3N2O2/c1-2-19-11(18)8-10(12(13,14)15)17-16-9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3/b17-10+
VZFNVXSZHLNSCL-LICLKQGHSA-N
CSID:4650879, http://www.chemspider.com/Chemical-Structure.4650879.html (accessed 01:17, May 13, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.14 (Adapted Stein & Brown method) Melting Pt (deg C): 62.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00066 (Modified Grain method) Subcooled liquid VP: 0.00148 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): 14.87 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.602E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -5.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3988 Biowin2 (Non-Linear Model) : 0.3370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2424 (months ) Biowin4 (Primary Survey Model) : 3.4115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4325 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7214 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): 0.197 Pa (0.00148 mm Hg) Log Koa (Koawin est ): 8.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E-005 Octanol/air (Koa) model: 0.000105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000549 Mackay model : 0.00121 Octanol/air (Koa) model: 0.00831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.6758 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1933 Log Koc: 3.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec Kb Half-Life at pH 8: 5.742 years Kb Half-Life at pH 7: 57.424 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.064 (BCF = 115.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.23E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4350 hours (181.2 days) Half-Life from Model Lake : 4.759E+004 hours (1983 days) Removal In Wastewater Treatment: Total removal: 15.26 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 5.75 1000 Water 13.6 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 1.47 1.3e+004 0 Persistence Time: 1.7e+003 hr
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