Try beta.chemspider
N-[2-(1H-Benzimidazol-2-ylamino)-2-oxoethyl]-3,5-dimethoxybenzamide
COc1cc(cc(c1)OC)C(=O)NCC(=O)Nc2[nH]c3ccccc3n2
InChI=1S/C18H18N4O4/c1-25-12-7-11(8-13(9-12)26-2)17(24)19-10-16(23)22-18-20-14-5-3-4-6-15(14)21-18/h3-9H,10H2,1-2H3,(H,19,24)(H2,20,21,22,23)
IVONHPXPRDFXKW-UHFFFAOYSA-N
CSID:3993120, http://www.chemspider.com/Chemical-Structure.3993120.html (accessed 01:32, Apr 30, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.40 (Adapted Stein & Brown method) Melting Pt (deg C): 302.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-016 (Modified Grain method) Subcooled liquid VP: 2.67E-013 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): 347.4 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 708.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.845E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -15.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2630 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1914 (months ) Biowin4 (Primary Survey Model) : 3.9016 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4094 Biowin6 (MITI Non-Linear Model): 0.1215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7448 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): 3.56E-011 Pa (2.67E-013 mm Hg) Log Koa (Koawin est ): 17.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E+004 Octanol/air (Koa) model: 5.26E+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 = 309.9944 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.843 Min 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 : 847.1 Log Koc: 2.928 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 = 0.404 (BCF = 2.537) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 3.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.59E+014 hours (1.496E+013 days) Half-Life from Model Lake : 3.916E+015 hours (1.632E+014 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000219 0.828 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight