ChemSpider 2D Image | 4-Methyl-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide | C15H11F3N2O3

4-Methyl-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC15H11F3N2O3
  • Average mass324.255 Da
  • Monoisotopic mass324.072174 Da
  • ChemSpider ID702938

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Methyl-3-nitro-N-[2-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthyl-3-nitro-N-[2-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-3-nitro-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
(4-methyl-3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]carboxamide
346693-10-5 [RN]
3-nitro-4-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
4-Methyl-3-nitro-N-(2-trifluoromethyl-phenyl)-benzamide
AC1LFI9F
AGN-PC-0JWAOV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369043 [DBID]
BAS 00541897 [DBID]
ZINC00311577 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 353.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 167.8±27.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 857.99
    ACD/KOC (pH 5.5): 4379.14
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 857.96
    ACD/KOC (pH 7.4): 4378.96
    Polar Surface Area: 75 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 229.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  3.959
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14162 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -8.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0325
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6710  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1624
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9856
 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):  6.87E-005 Pa (5.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  0.375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2117 E-12 cm3/molecule-sec
      Half-Life =     3.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5043
      Log Koc:  3.703 

 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 = 1.968 (BCF = 92.83)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+007  hours   (9.508E+005 days)
    Half-Life from Model Lake : 2.489E+008  hours   (1.037E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000266        79.9         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.478           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

    Click to predict properties on the Chemicalize site


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