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- Double-bond stereo
N-(4-Methylphenyl)-N-{(1E,3E)-3-[(4-methylphenyl)imino]-1-propen-1-yl}benzamide
Cc1ccc(cc1)/N=C/C=C/N(c2ccc(cc2)C)C(=O)c3ccccc3
InChI=1S/C24H22N2O/c1-19-9-13-22(14-10-19)25-17-6-18-26(23-15-11-20(2)12-16-23)24(27)21-7-4-3-5-8-21/h3-18H,1-2H3/b18-6+,25-17+
SLHWYLAXXYDOAV-KPYNYGGYSA-N
CSID:4943317, http://www.chemspider.com/Chemical-Structure.4943317.html (accessed 07:23, Apr 24, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.51 (Adapted Stein & Brown method) Melting Pt (deg C): 202.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-010 (Modified Grain method) Subcooled liquid VP: 2.67E-008 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): 0.2835 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.840E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -7.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0264 Biowin2 (Non-Linear Model) : 0.9739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2340 (months ) Biowin4 (Primary Survey Model) : 3.4096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0643 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8106 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): 3.56E-006 Pa (2.67E-008 mm Hg) Log Koa (Koawin est ): 12.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.843 Octanol/air (Koa) model: 0.484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6343 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.1943 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.031 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.193E+005 Log Koc: 5.504 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 = 3.188 (BCF = 1543) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.93E+005 hours (3.304E+004 days) Half-Life from Model Lake : 8.651E+006 hours (3.605E+005 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.0512 4.01 1000 Water 7.63 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 2.59e+003 hr
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