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4-{[(4-Bromo-3-methylphenyl)amino]methyl}benzonitrile
Cc1cc(ccc1Br)NCc2ccc(cc2)C#N
InChI=1S/C15H13BrN2/c1-11-8-14(6-7-15(11)16)18-10-13-4-2-12(9-17)3-5-13/h2-8,18H,10H2,1H3
CXKQZVMOLDHJFP-UHFFFAOYSA-N
CSID:634896, http://www.chemspider.com/Chemical-Structure.634896.html (accessed 03:07, Jul 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.04 (Adapted Stein & Brown method) Melting Pt (deg C): 143.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-007 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 2.444 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.262E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -7.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6217 Biowin2 (Non-Linear Model) : 0.5910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1054 (months ) Biowin4 (Primary Survey Model) : 3.0176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0599 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4889 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): 0.00164 Pa (1.23E-005 mm Hg) Log Koa (Koawin est ): 11.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00183 Octanol/air (Koa) model: 0.044 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.062 Mackay model : 0.128 Octanol/air (Koa) model: 0.779 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5960 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4153 Log Koc: 3.618 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 = 2.392 (BCF = 246.5) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.106E+005 hours (2.961E+004 days) Half-Life from Model Lake : 7.752E+006 hours (3.23E+005 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00685 6.17 1000 Water 8.67 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.84e+003 hr
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