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- Double-bond stereo
Methyl 4-[(E)-(4-bromobenzylidene)amino]benzoate
COC(=O)c1ccc(cc1)/N=C/c2ccc(cc2)Br
InChI=1S/C15H12BrNO2/c1-19-15(18)12-4-8-14(9-5-12)17-10-11-2-6-13(16)7-3-11/h2-10H,1H3/b17-10+
AYCMLXGFKMNZRY-LICLKQGHSA-N
CSID:593494, http://www.chemspider.com/Chemical-Structure.593494.html (accessed 12:27, May 4, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.12 (Adapted Stein & Brown method) Melting Pt (deg C): 126.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-006 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 4.257 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.557E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -4.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6599 Biowin2 (Non-Linear Model) : 0.7094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5003 (weeks-months) Biowin4 (Primary Survey Model) : 3.4641 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3325 Biowin6 (MITI Non-Linear Model): 0.1872 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1980 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): 0.00355 Pa (2.66E-005 mm Hg) Log Koa (Koawin est ): 8.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000846 Octanol/air (Koa) model: 0.000202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0296 Mackay model : 0.0634 Octanol/air (Koa) model: 0.0159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1078 E-12 cm3/molecule-sec Half-Life = 2.604 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.581E+004 Log Koc: 4.199 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.224E-004 L/mol-sec Kb Half-Life at pH 8: 30.401 years Kb Half-Life at pH 7: 304.013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.323 (BCF = 210.6) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4130 hours (172.1 days) Half-Life from Model Lake : 4.52E+004 hours (1883 days) Removal In Wastewater Treatment: Total removal: 26.98 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.67 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.749 62.5 1000 Water 14.4 900 1000 Soil 82 1.8e+003 1000 Sediment 2.87 8.1e+003 0 Persistence Time: 1.37e+003 hr
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