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- Double-bond stereo
Ethyl [(2Z)-3-oxo-2-{[4-(trifluoromethyl)phenyl]hydrazono}butanoyl]carbamate
CCOC(=O)NC(=O)/C(=N\Nc1ccc(cc1)C(F)(F)F)/C(=O)C
InChI=1S/C14H14F3N3O4/c1-3-24-13(23)18-12(22)11(8(2)21)20-19-10-6-4-9(5-7-10)14(15,16)17/h4-7,19H,3H2,1-2H3,(H,18,22,23)/b20-11-
UOSHAPLWJROMBT-JAIQZWGSSA-N
CSID:17994925, http://www.chemspider.com/Chemical-Structure.17994925.html (accessed 05:16, Jul 15, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.22 (Adapted Stein & Brown method) Melting Pt (deg C): 200.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-009 (Modified Grain method) Subcooled liquid VP: 1.3E-007 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): 102.1 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 563.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.187E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -10.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0696 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9007 (months ) Biowin4 (Primary Survey Model) : 3.0530 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0621 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0707 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): 1.73E-005 Pa (1.3E-007 mm Hg) Log Koa (Koawin est ): 12.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.173 Octanol/air (Koa) model: 0.363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.862 Mackay model : 0.933 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3268 E-12 cm3/molecule-sec Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 488.8 Log Koc: 2.689 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.704E-001 L/mol-sec Kb Half-Life at pH 8: 21.656 days Kb Half-Life at pH 7: 216.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.933 (BCF = 8.58) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.99E+008 hours (2.079E+007 days) Half-Life from Model Lake : 5.444E+009 hours (2.268E+008 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.000149 19.3 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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