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N-{4-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl}propanamide
CCC(=O)Nc1c(non1)c2nc3ccccc3n2Cc4ccc(cc4)F
InChI=1S/C19H16FN5O2/c1-2-16(26)22-18-17(23-27-24-18)19-21-14-5-3-4-6-15(14)25(19)11-12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,24,26)
DHFDZNRDDVFYEM-UHFFFAOYSA-N
CSID:921242, http://www.chemspider.com/Chemical-Structure.921242.html (accessed 10:22, Jul 18, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.34 (Adapted Stein & Brown method) Melting Pt (deg C): 262.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 4.74E-011 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): 1.609 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.526E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -12.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0262 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9306 (months ) Biowin4 (Primary Survey Model) : 3.5395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1710 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5562 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): 6.32E-009 Pa (4.74E-011 mm Hg) Log Koa (Koawin est ): 16.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 475 Octanol/air (Koa) model: 2.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6812 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.791 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.254E+004 Log Koc: 4.098 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 = 2.449 (BCF = 281) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.706E+011 hours (1.544E+010 days) Half-Life from Model Lake : 4.043E+012 hours (1.684E+011 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.000472 3.58 1000 Water 8.4 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.94e+003 hr
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