1-(3-Hydroxypropyl)-2-[(3-nitrobenzoyl)amino]-1H-benzimidazol-5-yl pivalate
CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
CEAYRKIZESVQSN-UHFFFAOYSA-N
CSID:10160361, http://www.chemspider.com/Chemical-Structure.10160361.html (accessed 23:18, Mar 28, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.78 (Adapted Stein & Brown method) Melting Pt (deg C): 302.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-019 (Modified Grain method) Subcooled liquid VP: 1.61E-016 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): 0.9747 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.551E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -18.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5919 Biowin2 (Non-Linear Model) : 0.6013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0901 (months ) Biowin4 (Primary Survey Model) : 3.5143 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1203 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8042 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): 2.15E-014 Pa (1.61E-016 mm Hg) Log Koa (Koawin est ): 21.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+008 Octanol/air (Koa) model: 1.04E+009 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 = 64.6344 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.986 Hrs 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 : 1059 Log Koc: 3.025 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.314E-002 L/mol-sec Kb Half-Life at pH 8: 127.052 days Kb Half-Life at pH 7: 3.478 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.224 (BCF = 16.74) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.675E+016 hours (4.031E+015 days) Half-Life from Model Lake : 1.055E+018 hours (4.398E+016 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000782 3.97 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.551 1.3e+004 0 Persistence Time: 2.78e+003 hr
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