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- Double-bond stereo
(3E)-3-({[(2-Methoxy-5-methylphenyl)amino](oxo)acetyl}hydrazono)-N-propylbutanamide
O=C(NCCC)CC(=N/NC(=O)C(=O)Nc1cc(ccc1OC)C)/C
InChI=1S/C17H24N4O4/c1-5-8-18-15(22)10-12(3)20-21-17(24)16(23)19-13-9-11(2)6-7-14(13)25-4/h6-7,9H,5,8,10H2,1-4H3,(H,18,22)(H,19,23)(H,21,24)/b20-12+
IVJBAYOWMSCSRR-UDWIEESQSA-N
CSID:7916164, http://www.chemspider.com/Chemical-Structure.7916164.html (accessed 01:18, Jul 5, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.52 (Adapted Stein & Brown method) Melting Pt (deg C): 272.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-014 (Modified Grain method) Subcooled liquid VP: 1.32E-011 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): 157 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17080 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.242E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -16.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1886 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1879 (months ) Biowin4 (Primary Survey Model) : 3.7645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3397 Biowin6 (MITI Non-Linear Model): 0.0814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9405 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): 1.76E-009 Pa (1.32E-011 mm Hg) Log Koa (Koawin est ): 18.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+003 Octanol/air (Koa) model: 2.86E+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 = 115.3504 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 150.5 Log Koc: 2.178 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 = 0.748 (BCF = 5.594) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.873E+014 hours (2.864E+013 days) Half-Life from Model Lake : 7.498E+015 hours (3.124E+014 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.57e-006 2.23 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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