4-(3-Isopropenyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)butanoic acid
CC(=C)n1c2ccccc2n(c1=O)CCCC(=O)O
InChI=1S/C14H16N2O3/c1-10(2)16-12-7-4-3-6-11(12)15(14(16)19)9-5-8-13(17)18/h3-4,6-7H,1,5,8-9H2,2H3,(H,17,18)
KHMLJSRRGUTSPA-UHFFFAOYSA-N
CSID:17928585, http://www.chemspider.com/Chemical-Structure.17928585.html (accessed 07:38, Apr 20, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.86 (Adapted Stein & Brown method) Melting Pt (deg C): 171.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-008 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 125.6 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.168E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -9.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6963 Biowin2 (Non-Linear Model) : 0.4889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9886 (weeks ) Biowin4 (Primary Survey Model) : 3.8578 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3128 Biowin6 (MITI Non-Linear Model): 0.1183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4925 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 12.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 0.314 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9761 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.854 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.55 Log Koc: 1.721 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 = 0.500 (BCF = 3.162) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 7.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.24E+008 hours (5.165E+006 days) Half-Life from Model Lake : 1.352E+009 hours (5.635E+007 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.000193 4.62 1000 Water 18.2 360 1000 Soil 81.7 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 759 hr
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