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N'-[(2-Chloro-4-methylbenzoyl)oxy]-3-nitrobenzenecarboximidamide
Cc1ccc(c(c1)Cl)C(=O)ON=C(c2cccc(c2)[N+](=O)[O-])N
InChI=1S/C15H12ClN3O4/c1-9-5-6-12(13(16)7-9)15(20)23-18-14(17)10-3-2-4-11(8-10)19(21)22/h2-8H,1H3,(H2,17,18)
LAHKWVHNPJPLQC-UHFFFAOYSA-N
CSID:2180662, http://www.chemspider.com/Chemical-Structure.2180662.html (accessed 05:29, Jul 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.40 (Adapted Stein & Brown method) Melting Pt (deg C): 189.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-009 (Modified Grain method) Subcooled liquid VP: 4.8E-007 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): 11.73 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.410E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1559 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0106 (months ) Biowin4 (Primary Survey Model) : 3.0240 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3631 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8200 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): 6.4E-005 Pa (4.8E-007 mm Hg) Log Koa (Koawin est ): 13.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0469 Octanol/air (Koa) model: 2.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.629 Mackay model : 0.789 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7756 E-12 cm3/molecule-sec Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.835E+004 Log Koc: 4.453 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.045E-001 L/mol-sec Kb Half-Life at pH 8: 76.786 days Kb Half-Life at pH 7: 2.102 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.491 (BCF = 31.01) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.991E+008 hours (2.913E+007 days) Half-Life from Model Lake : 7.626E+009 hours (3.178E+008 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 2.67e-005 10.4 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.61e+003 hr
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