Try beta.chemspider
2-(1H-Benzimidazol-1-yl)-N-(1,3-benzodioxol-5-yl)acetamide
c1ccc2c(c1)ncn2CC(=O)Nc3ccc4c(c3)OCO4
InChI=1S/C16H13N3O3/c20-16(8-19-9-17-12-3-1-2-4-13(12)19)18-11-5-6-14-15(7-11)22-10-21-14/h1-7,9H,8,10H2,(H,18,20)
OKKHVLIERVBACU-UHFFFAOYSA-N
CSID:754390, http://www.chemspider.com/Chemical-Structure.754390.html (accessed 06:53, Apr 29, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.26 (Adapted Stein & Brown method) Melting Pt (deg C): 233.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-011 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 60.84 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.472E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -13.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0809 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3761 (weeks-months) Biowin4 (Primary Survey Model) : 3.7814 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4856 Biowin6 (MITI Non-Linear Model): 0.3013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2332 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): 2.73E-007 Pa (2.05E-009 mm Hg) Log Koa (Koawin est ): 16.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11 Octanol/air (Koa) model: 4.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.3397 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 333.2 Log Koc: 2.523 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 = 1.403 (BCF = 25.29) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 7.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+012 hours (5.501E+010 days) Half-Life from Model Lake : 1.44E+013 hours (6.002E+011 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 4.06e-006 1.63 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.181 8.1e+003 0 Persistence Time: 1.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight