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5-(4-Bromophenyl)-N-(3-pyridinylmethyl)-2-furamide
c1cc(cnc1)CNC(=O)c2ccc(o2)c3ccc(cc3)Br
InChI=1S/C17H13BrN2O2/c18-14-5-3-13(4-6-14)15-7-8-16(22-15)17(21)20-11-12-2-1-9-19-10-12/h1-10H,11H2,(H,20,21)
NXLVQEAKNIODEC-UHFFFAOYSA-N
CSID:1109700, http://www.chemspider.com/Chemical-Structure.1109700.html (accessed 18:40, May 22, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.32 (Adapted Stein & Brown method) Melting Pt (deg C): 214.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-010 (Modified Grain method) Subcooled liquid VP: 2.13E-008 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): 114.8 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 187.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.352E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5227 Biowin2 (Non-Linear Model) : 0.0637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0054 (months ) Biowin4 (Primary Survey Model) : 3.3656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0642 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0524 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): 2.84E-006 Pa (2.13E-008 mm Hg) Log Koa (Koawin est ): 15.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4754 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.986E+004 Log Koc: 4.999 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 = 1.994 (BCF = 98.73) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.048E+010 hours (2.937E+009 days) Half-Life from Model Lake : 7.689E+011 hours (3.204E+010 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 4.53e-006 4.39 1000 Water 9.2 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.792 1.3e+004 0 Persistence Time: 2.83e+003 hr
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