ChemSpider 2D Image | N,N-Bis(4-nitrophenyl)acetamide | C14H11N3O5

N,N-Bis(4-nitrophenyl)acetamide

  • Molecular FormulaC14H11N3O5
  • Average mass301.254 Da
  • Monoisotopic mass301.069885 Da
  • ChemSpider ID2499963

More details:

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

Acetamide, N,N-bis(4-nitrophenyl)- [ACD/Index Name]
N,N-Bis(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N,N-Bis(4-nitrophenyl)acetamide [ACD/IUPAC Name]
N,N-Bis(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
106038-75-9 [RN]
N,N-Bis-(4-nitro-phenyl)-acetamide

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

ZINC04675406 [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: 598.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±25.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.29
    ACD/KOC (pH 5.5): 631.02
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.29
    ACD/KOC (pH 7.4): 631.02
    Polar Surface Area: 112 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 211.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  14.99
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -10.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2042
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1400  (months      )
   Biowin4 (Primary Survey Model) :   3.4018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3665
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0029
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2056 E-12 cm3/molecule-sec
      Half-Life =     3.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1995
      Log Koc:  3.300 

 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 = 1.568 (BCF = 37.02)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+009  hours   (8.554E+007 days)
    Half-Life from Model Lake :  2.24E+010  hours   (9.332E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.36e-005       80.1         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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