ChemSpider 2D Image | N,N'-1,7-Heptanediylbis(2-nitrobenzamide) | C21H24N4O6

N,N'-1,7-Heptanediylbis(2-nitrobenzamide)

  • Molecular FormulaC21H24N4O6
  • Average mass428.439 Da
  • Monoisotopic mass428.169586 Da
  • ChemSpider ID2666262

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

Benzamide, N,N'-1,7-heptanediylbis[2-nitro- [ACD/Index Name]
N,N'-1,7-Heptandiylbis(2-nitrobenzamid) [German] [ACD/IUPAC Name]
N,N'-1,7-Heptanediylbis(2-nitrobenzamide) [ACD/IUPAC Name]
N,N'-1,7-Heptanediylbis(2-nitrobenzamide) [French] [ACD/IUPAC Name]
2-nitro-N-[7-({2-nitrobenzoyl}amino)heptyl]benzamide
2-nitro-N-[7-[(2-nitrobenzoyl)amino]heptyl]benzamide
2-NITRO-N-{7-[(2-NITROPHENYL)FORMAMIDO]HEPTYL}BENZAMIDE
438463-31-1 [RN]
AC1MQ7VQ
AGN-PC-0KU56G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13035156 [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: 675.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.4±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.33
    ACD/KOC (pH 5.5): 2046.01
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.33
    ACD/KOC (pH 7.4): 2046.01
    Polar Surface Area: 150 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 337.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-016  (Modified Grain method)
    Subcooled liquid VP: 6.11E-013 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):  0.2335
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3538
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8048  (months      )
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2728
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3093
 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):  8.15E-011 Pa (6.11E-013 mm Hg)
  Log Koa (Koawin est  ): 18.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+004 
       Octanol/air (Koa) model:  2E+006 
   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 =  27.7962 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.618 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    :  4.379E+004
      Log Koc:  4.641 

 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 = 1.501 (BCF = 31.72)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+013  hours   (1.166E+012 days)
    Half-Life from Model Lake : 3.053E+014  hours   (1.272E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000638        9.24         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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