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N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-furamide
c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccco3
InChI=1S/C14H13N3O2/c18-14(12-6-3-9-19-12)15-8-7-13-16-10-4-1-2-5-11(10)17-13/h1-6,9H,7-8H2,(H,15,18)(H,16,17)
MUCXZDDNXLJEFN-UHFFFAOYSA-N
CSID:567773, http://www.chemspider.com/Chemical-Structure.567773.html (accessed 01:20, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.70 (Adapted Stein & Brown method) Melting Pt (deg C): 226.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-011 (Modified Grain method) Subcooled liquid VP: 5.12E-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): 685.5 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 679.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.754E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8908 Biowin2 (Non-Linear Model) : 0.9341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5060 (weeks-months) Biowin4 (Primary Survey Model) : 3.6163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1306 Biowin6 (MITI Non-Linear Model): 0.0567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4956 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): 6.83E-007 Pa (5.12E-009 mm Hg) Log Koa (Koawin est ): 13.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39 Octanol/air (Koa) model: 9.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7330 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1965 Log Koc: 3.293 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 = 0.660 (BCF = 4.573) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 3.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.643E+010 hours (1.101E+009 days) Half-Life from Model Lake : 2.883E+011 hours (1.201E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.58e-005 1.86 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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