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4-Bromo-N-(2-chlorophenyl)benzamide
c1ccc(c(c1)NC(=O)c2ccc(cc2)Br)Cl
InChI=1S/C13H9BrClNO/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,(H,16,17)
POLYOPMEIHDCAT-UHFFFAOYSA-N
CSID:598654, http://www.chemspider.com/Chemical-Structure.598654.html (accessed 01:59, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.89 (Adapted Stein & Brown method) Melting Pt (deg C): 177.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 7.8 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.342E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -7.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5171 Biowin2 (Non-Linear Model) : 0.0829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1160 (months ) Biowin4 (Primary Survey Model) : 3.2862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1535 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8975 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 11.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 0.0778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7442 E-12 cm3/molecule-sec Half-Life = 2.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 972.2 Log Koc: 2.988 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 = 2.127 (BCF = 133.9) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.858E+006 hours (1.191E+005 days) Half-Life from Model Lake : 3.118E+007 hours (1.299E+006 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.00277 54.1 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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