- Double-bond stereo
N-(4-{[(2E)-2-(2-Chlorobenzylidene)hydrazino]carbonyl}phenyl)propanamide
CCC(=O)Nc1ccc(cc1)C(=O)N/N=C/c2ccccc2Cl
InChI=1S/C17H16ClN3O2/c1-2-16(22)20-14-9-7-12(8-10-14)17(23)21-19-11-13-5-3-4-6-15(13)18/h3-11H,2H2,1H3,(H,20,22)(H,21,23)/b19-11+
QPEOGDFLFKNLAM-YBFXNURJSA-N
CSID:5264387, http://www.chemspider.com/Chemical-Structure.5264387.html (accessed 01:36, Apr 19, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.62 (Adapted Stein & Brown method) Melting Pt (deg C): 239.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-012 (Modified Grain method) Subcooled liquid VP: 9.84E-010 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): 21.44 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.674E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -10.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6183 Biowin2 (Non-Linear Model) : 0.2692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2096 (months ) Biowin4 (Primary Survey Model) : 3.4120 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0304 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9180 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): 1.31E-007 Pa (9.84E-010 mm Hg) Log Koa (Koawin est ): 13.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.9 Octanol/air (Koa) model: 7.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6403 E-12 cm3/molecule-sec Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5438 Log Koc: 3.735 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.628 (BCF = 42.47) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 8.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+009 hours (5.188E+007 days) Half-Life from Model Lake : 1.358E+010 hours (5.659E+008 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.00603 11.9 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.281 1.3e+004 0 Persistence Time: 2.65e+003 hr
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