ChemSpider 2D Image | 4-Methyl-3,5-dinitro-N-[4-(4-pyridinylmethyl)phenyl]benzamide | C20H16N4O5

4-Methyl-3,5-dinitro-N-[4-(4-pyridinylmethyl)phenyl]benzamide

  • Molecular FormulaC20H16N4O5
  • Average mass392.365 Da
  • Monoisotopic mass392.112061 Da
  • ChemSpider ID2370005

More details:

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

4-Methyl-3,5-dinitro-N-[4-(4-pyridinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-3,5-dinitro-N-[4-(4-pyridinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthyl-3,5-dinitro-N-[4-(4-pyridinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-3,5-dinitro-N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
331968-26-4 [RN]
4-Methyl-3,5-dinitro-N-(4-pyridin-4-ylmethyl-phenyl)-benzamide
4-methyl-3,5-dinitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

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

BAS 00705392 [DBID]
MLS000561409 [DBID]
SMR000175890 [DBID]
ZINC04663268 [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: 521.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.2±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 67.76
    ACD/KOC (pH 5.5): 524.93
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.97
    ACD/KOC (pH 7.4): 1494.82
    Polar Surface Area: 134 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 280.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 6.29E-011 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):  11.77
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.325E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -15.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1156
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5748  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6693
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9667
 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):  8.39E-009 Pa (6.29E-011 mm Hg)
  Log Koa (Koawin est  ): 19.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  358 
       Octanol/air (Koa) model:  2.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1243 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.562E+004
      Log Koc:  4.745 

 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 = 2.341 (BCF = 219.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.734E+014  hours   (1.972E+013 days)
    Half-Life from Model Lake : 5.164E+015  hours   (2.152E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.05e-007       15           1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

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