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N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
Cn1c2ccc(cc2n(c1=O)C)NC(=O)CN(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)C
InChI=1S/C18H19N5O6S/c1-20-15-8-7-12(9-16(15)21(2)18(20)25)19-17(24)11-22(30(3,28)29)13-5-4-6-14(10-13)23(26)27/h4-10H,11H2,1-3H3,(H,19,24)
QNZNAJPGIQXHNV-UHFFFAOYSA-N
CSID:17530003, http://www.chemspider.com/Chemical-Structure.17530003.html (accessed 01:14, May 14, 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) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.99 (Adapted Stein & Brown method) Melting Pt (deg C): 285.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-015 (Modified Grain method) Subcooled liquid VP: 2.48E-012 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): 44.94 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.099E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -17.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4463 Biowin2 (Non-Linear Model) : 0.0491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0175 (months ) Biowin4 (Primary Survey Model) : 3.3194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5362 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7609 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): 3.31E-010 Pa (2.48E-012 mm Hg) Log Koa (Koawin est ): 17.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+003 Octanol/air (Koa) model: 3.34E+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 = 128.2516 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 1135 Log Koc: 3.055 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: -0.09 (estimated) Volatilization from Water: Henry LC: 1.46E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.349E+015 hours (3.479E+014 days) Half-Life from Model Lake : 9.108E+016 hours (3.795E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.25e-006 1.87 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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