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N-(4-Chlorophenyl)-N'-methyl-2-nitro-4-(trifluoromethyl)benzenecarboximidamide
C/N=C(/c1ccc(cc1[N+](=O)[O-])C(F)(F)F)\Nc2ccc(cc2)Cl
InChI=1S/C15H11ClF3N3O2/c1-20-14(21-11-5-3-10(16)4-6-11)12-7-2-9(15(17,18)19)8-13(12)22(23)24/h2-8H,1H3,(H,20,21)
XBWHGNQPCBWHPF-UHFFFAOYSA-N
CSID:2047468, http://www.chemspider.com/Chemical-Structure.2047468.html (accessed 02:32, May 16, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.96 (Adapted Stein & Brown method) Melting Pt (deg C): 157.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-007 (Modified Grain method) Subcooled liquid VP: 5.63E-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): 0.02606 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.515E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -7.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6644 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3846 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6751 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5811 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8057 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): 0.000751 Pa (5.63E-006 mm Hg) Log Koa (Koawin est ): 13.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.004 Octanol/air (Koa) model: 6.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.126 Mackay model : 0.242 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6988 E-12 cm3/molecule-sec Half-Life = 0.842 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.107 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+005 Log Koc: 5.056 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 = 3.754 (BCF = 5669) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 5.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.96E+006 hours (8.166E+004 days) Half-Life from Model Lake : 2.138E+007 hours (8.909E+005 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.000736 20.2 1000 Water 1.49 4.32e+003 1000 Soil 64.5 8.64e+003 1000 Sediment 34 3.89e+004 0 Persistence Time: 1.22e+004 hr
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