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N-(3-Chloro-4-methoxyphenyl)-3-nitro-4-(1H-pyrazol-1-yl)benzamide
COc1ccc(cc1Cl)NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cccn3
InChI=1S/C17H13ClN4O4/c1-26-16-6-4-12(10-13(16)18)20-17(23)11-3-5-14(15(9-11)22(24)25)21-8-2-7-19-21/h2-10H,1H3,(H,20,23)
ACTXKETVZUOGGQ-UHFFFAOYSA-N
CSID:1215781, http://www.chemspider.com/Chemical-Structure.1215781.html (accessed 04:17, Jul 6, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.85 (Adapted Stein & Brown method) Melting Pt (deg C): 242.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-012 (Modified Grain method) Subcooled liquid VP: 6.4E-010 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): 4.362 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.182E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -16.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4247 Biowin2 (Non-Linear Model) : 0.1336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8869 (months ) Biowin4 (Primary Survey Model) : 3.3188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1820 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1086 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): 8.53E-008 Pa (6.4E-010 mm Hg) Log Koa (Koawin est ): 19.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.2 Octanol/air (Koa) model: 1.34E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7710 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.867 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 : 1117 Log Koc: 3.048 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 = 1.666 (BCF = 46.33) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 5.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.149E+015 hours (8.954E+013 days) Half-Life from Model Lake : 2.344E+016 hours (9.768E+014 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 5.96e-009 5.73 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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