ChemSpider 2D Image | Dimethyl 4,4'-(1,4-diazepane-1,4-diyl)bis(3-nitrobenzoate) | C21H22N4O8

Dimethyl 4,4'-(1,4-diazepane-1,4-diyl)bis(3-nitrobenzoate)

  • Molecular FormulaC21H22N4O8
  • Average mass458.421 Da
  • Monoisotopic mass458.143768 Da
  • ChemSpider ID3068895

More details:

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

4,4'-(1,4-Diazépane-1,4-diyl)bis(3-nitrobenzoate) de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)bis[3-nitro-, dimethyl ester [ACD/Index Name]
Dimethyl 4,4'-(1,4-diazepane-1,4-diyl)bis(3-nitrobenzoate) [ACD/IUPAC Name]
Dimethyl-4,4'-(1,4-diazepan-1,4-diyl)bis(3-nitrobenzoat) [German] [ACD/IUPAC Name]
478040-97-0 [RN]
methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzenecarboxylate
methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzoate
MFCD02187159 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 662.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.2±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1056.57
    ACD/KOC (pH 5.5): 5082.79
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1056.60
    ACD/KOC (pH 7.4): 5082.95
    Polar Surface Area: 151 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 334.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-020  (Modified Grain method)
    Subcooled liquid VP: 2.46E-017 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):  6.041
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -22.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1616
   Biowin2 (Non-Linear Model)     :   0.0902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7851  (months      )
   Biowin4 (Primary Survey Model) :   2.9584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9535
 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):  3.28E-015 Pa (2.46E-017 mm Hg)
  Log Koa (Koawin est  ): 25.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+008 
       Octanol/air (Koa) model:  3.69E+012 
   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 =  60.5355 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 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    :  3.021E+004
      Log Koc:  4.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.659E-002  L/mol-sec
  Kb Half-Life at pH 8:     301.662  days   
  Kb Half-Life at pH 7:       8.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.051 (BCF = 11.26)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.142E+021  hours   (1.726E+020 days)
    Half-Life from Model Lake : 4.518E+022  hours   (1.883E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.72e-007       4.24         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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