N-(4-Fluorobenzyl)-5-methyl-2-furamide
Cc1ccc(o1)C(=O)NCc2ccc(cc2)F
InChI=1S/C13H12FNO2/c1-9-2-7-12(17-9)13(16)15-8-10-3-5-11(14)6-4-10/h2-7H,8H2,1H3,(H,15,16)
OVRSLBFXRXVYCK-UHFFFAOYSA-N
CSID:783957, http://www.chemspider.com/Chemical-Structure.783957.html (accessed 21:32, Mar 28, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.87 (Adapted Stein & Brown method) Melting Pt (deg C): 142.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-006 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 123.1 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 271.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.313E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -7.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0913 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1477 (months ) Biowin4 (Primary Survey Model) : 3.6616 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1973 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6835 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): 0.0036 Pa (2.7E-005 mm Hg) Log Koa (Koawin est ): 10.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000833 Octanol/air (Koa) model: 0.00718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0292 Mackay model : 0.0625 Octanol/air (Koa) model: 0.365 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.8228 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4282 Log Koc: 3.632 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 = 1.442 (BCF = 27.65) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 5.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.774E+006 hours (7.392E+004 days) Half-Life from Model Lake : 1.935E+007 hours (8.064E+005 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.00267 2.36 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.5e+003 hr
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