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N-{3-[1-(2,4-Dichlorobenzyl)-1H-benzimidazol-2-yl]propyl}formamide
c1ccc2c(c1)nc(n2Cc3ccc(cc3Cl)Cl)CCCNC=O
InChI=1S/C18H17Cl2N3O/c19-14-8-7-13(15(20)10-14)11-23-17-5-2-1-4-16(17)22-18(23)6-3-9-21-12-24/h1-2,4-5,7-8,10,12H,3,6,9,11H2,(H,21,24)
KXQWCYUIOWMBSA-UHFFFAOYSA-N
CSID:4070456, http://www.chemspider.com/Chemical-Structure.4070456.html (accessed 17:08, May 16, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.12 (Adapted Stein & Brown method) Melting Pt (deg C): 245.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 4.15E-010 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): 1.045 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.617E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -10.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4751 Biowin2 (Non-Linear Model) : 0.0523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8564 (months ) Biowin4 (Primary Survey Model) : 3.1313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1816 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2815 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): 5.53E-008 Pa (4.15E-010 mm Hg) Log Koa (Koawin est ): 15.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.2 Octanol/air (Koa) model: 417 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.3100 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.164 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 : 3.53E+004 Log Koc: 4.548 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 = 2.635 (BCF = 431.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.618E+009 hours (1.508E+008 days) Half-Life from Model Lake : 3.947E+010 hours (1.645E+009 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0045 2.33 1000 Water 8.34 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 5.53 1.3e+004 0 Persistence Time: 2.87e+003 hr
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