ChemSpider 2D Image | N,N'-1,4-Butanediylbis(2-nitrobenzamide) | C18H18N4O6

N,N'-1,4-Butanediylbis(2-nitrobenzamide)

  • Molecular FormulaC18H18N4O6
  • Average mass386.359 Da
  • Monoisotopic mass386.122620 Da
  • ChemSpider ID3467388

More details:

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

Benzamide, N,N'-1,4-butanediylbis[2-nitro- [ACD/Index Name]
N,N'-1,4-Butandiylbis(2-nitrobenzamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Butanediylbis(2-nitrobenzamide) [ACD/IUPAC Name]
N,N'-1,4-Butanediylbis(2-nitrobenzamide) [French] [ACD/IUPAC Name]
(2-nitrophenyl)-N-{4-[(2-nitrophenyl)carbonylamino]butyl}carboxamide
2-nitro-N-[4-[(2-nitrobenzoyl)amino]butyl]benzamide
2-nitro-N-{4-[(2-nitrobenzoyl)amino]butyl}benzenecarboxamide
2-nitro-N-{4-[(2-nitrophenyl)formamido]butyl}benzamide
548478-81-5 [RN]
MFCD01567379 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 662.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.4±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.87
ACD/KOC (pH 5.5): 327.00
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.87
ACD/KOC (pH 7.4): 327.00
Polar Surface Area: 150 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 287.7±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-015  (Modified Grain method)
    Subcooled liquid VP: 5.12E-012 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):  7.726
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3738
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8978  (months      )
   Biowin4 (Primary Survey Model) :   3.4844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2958
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3873
 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):  6.83E-010 Pa (5.12E-012 mm Hg)
  Log Koa (Koawin est  ): 17.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  1.55E+005 
   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 =  23.5570 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.449 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    :  6979
      Log Koc:  3.844 

 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 = 1.367 (BCF = 23.27)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.221E+013  hours   (2.592E+012 days)
    Half-Life from Model Lake : 6.786E+014  hours   (2.828E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       3.5e-005        10.9         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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