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N-(3-Fluorophenyl)-2-{[1-(2-furylmethyl)-1H-imidazol-2-yl]sulfanyl}acetamide
C1=CC(=CC(=C1)F)NC(=O)CSC2=NC=CN2CC3=CC=CO3
InChI=1S/C16H14FN3O2S/c17-12-3-1-4-13(9-12)19-15(21)11-23-16-18-6-7-20(16)10-14-5-2-8-22-14/h1-9H,10-11H2,(H,19,21)
QLARCXMPKMODJL-UHFFFAOYSA-N
CSID:5491519, http://www.chemspider.com/Chemical-Structure.5491519.html (accessed 23:13, Jul 6, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.14 (Adapted Stein & Brown method) Melting Pt (deg C): 228.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-011 (Modified Grain method) Subcooled liquid VP: 3.94E-009 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): 12.34 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.187E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -12.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0100 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0057 (months ) Biowin4 (Primary Survey Model) : 3.5885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0620 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5720 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): 5.25E-007 Pa (3.94E-009 mm Hg) Log Koa (Koawin est ): 15.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71 Octanol/air (Koa) model: 637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.3979 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.065E+004 Log Koc: 4.027 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 = 1.836 (BCF = 68.52) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 1.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.792E+010 hours (2.413E+009 days) Half-Life from Model Lake : 6.319E+011 hours (2.633E+010 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 3.07e-005 1.24 1000 Water 9.67 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.491 1.3e+004 0 Persistence Time: 2.78e+003 hr
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