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N-(4-Methyl-1,2,5-oxadiazol-3-yl)-2-nitrobenzamide
Cc1c(non1)NC(=O)c2ccccc2[N+](=O)[O-]
InChI=1S/C10H8N4O4/c1-6-9(13-18-12-6)11-10(15)7-4-2-3-5-8(7)14(16)17/h2-5H,1H3,(H,11,13,15)
CELXAGHPIOZTBU-UHFFFAOYSA-N
CSID:701328, http://www.chemspider.com/Chemical-Structure.701328.html (accessed 14:26, Apr 24, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.49 (Adapted Stein & Brown method) Melting Pt (deg C): 182.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 465.9 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3372.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.675E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -11.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5892 Biowin2 (Non-Linear Model) : 0.5607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3520 (weeks-months) Biowin4 (Primary Survey Model) : 3.5182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0129 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6993 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 12.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 1.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2913 E-12 cm3/molecule-sec Half-Life = 2.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.53 Log Koc: 1.618 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 = 0.495 (BCF = 3.127) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 1.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.933E+009 hours (2.055E+008 days) Half-Life from Model Lake : 5.381E+010 hours (2.242E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 4.29e-006 59.8 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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