Try beta.chemspider
N-[2-(1H-Benzimidazol-2-yl)ethyl]-3-chlorobenzamide
c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3cccc(c3)Cl
InChI=1S/C16H14ClN3O/c17-12-5-3-4-11(10-12)16(21)18-9-8-15-19-13-6-1-2-7-14(13)20-15/h1-7,10H,8-9H2,(H,18,21)(H,19,20)
VILVWNPZUYLTPC-UHFFFAOYSA-N
CSID:631713, http://www.chemspider.com/Chemical-Structure.631713.html (accessed 00:34, Apr 25, 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): 567.55 (Adapted Stein & Brown method) Melting Pt (deg C): 244.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-012 (Modified Grain method) Subcooled liquid VP: 5.14E-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): 19.13 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.474E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -11.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.5012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2011 (months ) Biowin4 (Primary Survey Model) : 3.3868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0126 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9933 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): 6.85E-008 Pa (5.14E-010 mm Hg) Log Koa (Koawin est ): 15.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.8 Octanol/air (Koa) model: 446 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 = 101.3917 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 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 : 5869 Log Koc: 3.769 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 = 1.833 (BCF = 68) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 2.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.854E+010 hours (1.606E+009 days) Half-Life from Model Lake : 4.205E+011 hours (1.752E+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 0.000362 2.53 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.492 1.3e+004 0 Persistence Time: 2.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight