2-(4,5-Dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
c1ccc(c(c1)NC(=O)CSC2=NCCN2)[N+](=O)[O-]
InChI=1S/C11H12N4O3S/c16-10(7-19-11-12-5-6-13-11)14-8-3-1-2-4-9(8)15(17)18/h1-4H,5-7H2,(H,12,13)(H,14,16)
UNVPJXIRGPYRNQ-UHFFFAOYSA-N
CSID:2683838, http://www.chemspider.com/Chemical-Structure.2683838.html (accessed 12:38, Apr 19, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.07 (Adapted Stein & Brown method) Melting Pt (deg C): 238.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-012 (Modified Grain method) Subcooled liquid VP: 1.08E-009 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): 436.8 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.526E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -14.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5192 Biowin2 (Non-Linear Model) : 0.3124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3559 (weeks-months) Biowin4 (Primary Survey Model) : 3.5404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0610 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5416 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): 1.44E-007 Pa (1.08E-009 mm Hg) Log Koa (Koawin est ): 16.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.8 Octanol/air (Koa) model: 3.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2887 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.619 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1067 Log Koc: 3.028 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 = 0.357 (BCF = 2.277) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 3.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.628E+013 hours (1.095E+012 days) Half-Life from Model Lake : 2.867E+014 hours (1.195E+013 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.8e-007 3.24 1000 Water 35.3 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.14e+003 hr
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