- Double-bond stereo
N-[4-({2-[(2E)-3-Phenyl-2-propenoyl]hydrazino}carbonyl)phenyl]propanamide
CCC(=O)Nc1ccc(cc1)C(=O)NNC(=O)/C=C/c2ccccc2
InChI=1S/C19H19N3O3/c1-2-17(23)20-16-11-9-15(10-12-16)19(25)22-21-18(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,23)(H,21,24)(H,22,25)/b13-8+
ZWMHHXBAPHGGNH-MDWZMJQESA-N
CSID:624773, http://www.chemspider.com/Chemical-Structure.624773.html (accessed 09:55, Mar 28, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.16 (Adapted Stein & Brown method) Melting Pt (deg C): 279.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-015 (Modified Grain method) Subcooled liquid VP: 5.11E-012 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): 176.3 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6510.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.959E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -16.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9252 Biowin2 (Non-Linear Model) : 0.9375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4214 (weeks-months) Biowin4 (Primary Survey Model) : 3.5713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4018 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5731 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): 6.81E-010 Pa (5.11E-012 mm Hg) Log Koa (Koawin est ): 18.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.4E+003 Octanol/air (Koa) model: 2.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.1228 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.7828 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.686 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2799 Log Koc: 3.447 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 = 0.762 (BCF = 5.783) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 1.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.289E+014 hours (2.62E+013 days) Half-Life from Model Lake : 6.861E+015 hours (2.859E+014 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 5.93e-006 4.67 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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