ChemSpider 2D Image | N,N'-Diethyl-5-nitro-N,N'-diphenylisophthalamide | C24H23N3O4

N,N'-Diethyl-5-nitro-N,N'-diphenylisophthalamide

  • Molecular FormulaC24H23N3O4
  • Average mass417.457 Da
  • Monoisotopic mass417.168854 Da
  • ChemSpider ID1014342

More details:

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

1,3-Benzenedicarboxamide, N1,N3-diethyl-5-nitro-N1,N3-diphenyl- [ACD/Index Name]
N,N'-Diéthyl-5-nitro-N,N'-diphénylisophtalamide [French] [ACD/IUPAC Name]
N,N'-Diethyl-5-nitro-N,N'-diphenylisophthalamid [German] [ACD/IUPAC Name]
N,N'-Diethyl-5-nitro-N,N'-diphenylisophthalamide [ACD/IUPAC Name]
N,N'-Diethyl-5-nitro-N,N'-diphenyl-isophthalamide
1-N,3-N-diethyl-5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
332116-35-5 [RN]
AGN-PC-0K1YNY
AKOS000677596
MCULE-7916812554
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13115213 [DBID]
BAS 01128736 [DBID]
EU-0009883 [DBID]
ZINC00970796 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.5±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 120.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.76
    ACD/KOC (pH 5.5): 1773.83
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.76
    ACD/KOC (pH 7.4): 1773.83
    Polar Surface Area: 86 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 329.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.4903
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.212E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0426  (months      )
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2577
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4251
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  34 
   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 =  32.8567 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.906 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    :  3.3E+004
      Log Koc:  4.519 

 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 = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.346E+008  hours   (3.894E+007 days)
    Half-Life from Model Lake :  1.02E+010  hours   (4.248E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0485          7.81         1000       
   Water     9.87            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  2.1             1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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