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3-(1-Methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-yl propionate
CCC(=O)Oc1ccc2cc(c(=O)oc2c1)c3nc4ccccc4n3C
InChI=1S/C20H16N2O4/c1-3-18(23)25-13-9-8-12-10-14(20(24)26-17(12)11-13)19-21-15-6-4-5-7-16(15)22(19)2/h4-11H,3H2,1-2H3
TZGLFTDSHMWZGW-UHFFFAOYSA-N
CSID:610038, http://www.chemspider.com/Chemical-Structure.610038.html (accessed 23:46, Apr 24, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.63 (Adapted Stein & Brown method) Melting Pt (deg C): 241.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-012 (Modified Grain method) Subcooled liquid VP: 7.31E-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): 3.373 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.525E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -9.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9301 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7098 (weeks-months) Biowin4 (Primary Survey Model) : 3.8031 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4772 Biowin6 (MITI Non-Linear Model): 0.2140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3051 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): 9.75E-008 Pa (7.31E-010 mm Hg) Log Koa (Koawin est ): 13.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.8 Octanol/air (Koa) model: 5.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8033 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.921 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5254 Log Koc: 3.720 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 = 2.252 (BCF = 178.6) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 7.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+008 hours (6.315E+006 days) Half-Life from Model Lake : 1.653E+009 hours (6.889E+007 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.0263 0.85 1000 Water 15.6 900 1000 Soil 81.9 1.8e+003 1000 Sediment 2.47 8.1e+003 0 Persistence Time: 1.23e+003 hr
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