4-Chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CCn1cc(cn1)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChI=1S/C13H13ClN4O3/c1-2-17-8-9(7-16-17)6-15-13(19)10-3-4-11(14)12(5-10)18(20)21/h3-5,7-8H,2,6H2,1H3,(H,15,19)
VLLSDYQLKYEMMK-UHFFFAOYSA-N
CSID:735969, http://www.chemspider.com/Chemical-Structure.735969.html (accessed 15:00, Mar 27, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.81 (Adapted Stein & Brown method) Melting Pt (deg C): 205.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-010 (Modified Grain method) Subcooled liquid VP: 7.03E-008 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): 34.03 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -12.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3233 Biowin2 (Non-Linear Model) : 0.0389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0865 (months ) Biowin4 (Primary Survey Model) : 3.3340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2259 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8862 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): 9.37E-006 Pa (7.03E-008 mm Hg) Log Koa (Koawin est ): 14.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 81.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.0415 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1056 Log Koc: 3.024 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 = 1.208 (BCF = 16.15) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 2.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.613E+010 hours (1.922E+009 days) Half-Life from Model Lake : 5.033E+011 hours (2.097E+010 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 2.34e-006 2.57 1000 Water 14.9 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.35e+003 hr
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