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N-(4-Bromobenzyl)-4-fluoro-N-(4-methylphenyl)benzamide
Cc1ccc(cc1)N(Cc2ccc(cc2)Br)C(=O)c3ccc(cc3)F
InChI=1S/C21H17BrFNO/c1-15-2-12-20(13-3-15)24(14-16-4-8-18(22)9-5-16)21(25)17-6-10-19(23)11-7-17/h2-13H,14H2,1H3
HMGKFXJZTYYXLW-UHFFFAOYSA-N
CSID:941749, http://www.chemspider.com/Chemical-Structure.941749.html (accessed 04:04, Aug 7, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.36 (Adapted Stein & Brown method) Melting Pt (deg C): 199.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-009 (Modified Grain method) Subcooled liquid VP: 1.29E-007 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): 0.03032 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.232E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -7.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0976 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6470 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0776 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2561 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): 1.72E-005 Pa (1.29E-007 mm Hg) Log Koa (Koawin est ): 13.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.174 Octanol/air (Koa) model: 4.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.863 Mackay model : 0.933 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.9082 E-12 cm3/molecule-sec Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.242E+004 Log Koc: 4.916 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 = 3.822 (BCF = 6634) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+006 hours (4.681E+004 days) Half-Life from Model Lake : 1.226E+007 hours (5.107E+005 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.00864 11.2 1000 Water 1.44 4.32e+003 1000 Soil 60.8 8.64e+003 1000 Sediment 37.8 3.89e+004 0 Persistence Time: 1.16e+004 hr
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