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Diethyl 2,2'-(2-oxo-1H-benzimidazole-1,3(2H)-diyl)diacetate
CCOC(=O)Cn1c2ccccc2n(c1=O)CC(=O)OCC
InChI=1S/C15H18N2O5/c1-3-21-13(18)9-16-11-7-5-6-8-12(11)17(15(16)20)10-14(19)22-4-2/h5-8H,3-4,9-10H2,1-2H3
ZNFJQMSFNGBHEJ-UHFFFAOYSA-N
CSID:267767, http://www.chemspider.com/Chemical-Structure.267767.html (accessed 06:20, Jun 6, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.24 (Adapted Stein & Brown method) Melting Pt (deg C): 134.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-007 (Modified Grain method) Subcooled liquid VP: 7.76E-006 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): 565.8 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.410E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -7.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9501 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8027 (weeks ) Biowin4 (Primary Survey Model) : 3.8637 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7197 Biowin6 (MITI Non-Linear Model): 0.6926 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7429 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00103 Pa (7.76E-006 mm Hg) Log Koa (Koawin est ): 8.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0029 Octanol/air (Koa) model: 0.000236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0948 Mackay model : 0.188 Octanol/air (Koa) model: 0.0185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1929 E-12 cm3/molecule-sec Half-Life = 0.877 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.2 Log Koc: 1.683 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.148E+000 L/mol-sec Kb Half-Life at pH 8: 6.986 days Kb Half-Life at pH 7: 69.864 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.472 (BCF = 2.963) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 8.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+006 hours (5.071E+004 days) Half-Life from Model Lake : 1.328E+007 hours (5.532E+005 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0195 21.1 1000 Water 28.9 360 1000 Soil 71 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 650 hr
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