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- Double-bond stereo
4-{(E)-[(4-Bromo-3-methylphenyl)imino]methyl}-N,N-dimethylaniline
Cc1cc(ccc1Br)/N=C/c2ccc(cc2)N(C)C
InChI=1S/C16H17BrN2/c1-12-10-14(6-9-16(12)17)18-11-13-4-7-15(8-5-13)19(2)3/h4-11H,1-3H3/b18-11+
YDWKARMYTVBPND-WOJGMQOQSA-N
CSID:3571451, http://www.chemspider.com/Chemical-Structure.3571451.html (accessed 05:01, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.83 (Adapted Stein & Brown method) Melting Pt (deg C): 129.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-006 (Modified Grain method) Subcooled liquid VP: 3.19E-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): 0.7496 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.598E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -4.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3356 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0325 (months ) Biowin4 (Primary Survey Model) : 2.8800 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0596 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4046 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): 0.00425 Pa (3.19E-005 mm Hg) Log Koa (Koawin est ): 9.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000705 Octanol/air (Koa) model: 0.000577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0248 Mackay model : 0.0534 Octanol/air (Koa) model: 0.0441 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.6056 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.598E+004 Log Koc: 4.415 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 = 3.009 (BCF = 1020) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 6.88E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1518 hours (63.23 days) Half-Life from Model Lake : 1.67E+004 hours (696 days) Removal In Wastewater Treatment: Total removal: 71.20 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0293 1.25 1000 Water 10.1 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 20.8 1.3e+004 0 Persistence Time: 2.02e+003 hr
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