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- Double-bond stereo
Ethyl (2E)-4-chloro-2-[(4-methylphenyl)hydrazono]-3-oxobutanoate
ClCC(=O)\C(=N/Nc1ccc(cc1)C)C(=O)OCC
InChI=1S/C13H15ClN2O3/c1-3-19-13(18)12(11(17)8-14)16-15-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3/b16-12+
NFWFKDQUIQMYNV-FOWTUZBSSA-N
CSID:5284562, http://www.chemspider.com/Chemical-Structure.5284562.html (accessed 00:19, Jul 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.96 (Adapted Stein & Brown method) Melting Pt (deg C): 126.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-005 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): 350.7 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1346.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.196E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -8.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7372 Biowin2 (Non-Linear Model) : 0.7933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4441 (weeks-months) Biowin4 (Primary Survey Model) : 3.4774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5072 Biowin6 (MITI Non-Linear Model): 0.2092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1797 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 10.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.00608 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.327 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.3564 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131 Log Koc: 2.117 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.782 (BCF = 6.059) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 8.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+007 hours (4.883E+005 days) Half-Life from Model Lake : 1.279E+008 hours (5.327E+006 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.00086 4.72 1000 Water 24.4 900 1000 Soil 75.6 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.38e+003 hr
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