Found 31 results

Search term: MF = 'C_{14}H_{9}N_{5}O_{8}'
ChemSpider 2D Image | N'-[(3,5-Dinitrobenzoyl)oxy]-3-nitrobenzenecarboximidamide | C14H9N5O8

N'-[(3,5-Dinitrobenzoyl)oxy]-3-nitrobenzenecarboximidamide

  • Molecular FormulaC14H9N5O8
  • Average mass375.250 Da
  • Monoisotopic mass375.045105 Da
  • ChemSpider ID17518897

More details:

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

Benzenecarboximidamide, N'-[(3,5-dinitrobenzoyl)oxy]-3-nitro- [ACD/Index Name]
N'-[(3,5-Dinitrobenzoyl)oxy]-3-nitrobenzenecarboximidamide [ACD/IUPAC Name]
N'-[(3,5-Dinitrobenzoyl)oxy]-3-nitrobenzènecarboximidamide [French] [ACD/IUPAC Name]
N'-[(3,5-Dinitrobenzoyl)oxy]-3-nitrobenzolcarboximidamid [German] [ACD/IUPAC Name]
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3,5-dinitrobenzoate
767322-42-9 [RN]
N-((3,5-dinitrobenzoyl)oxy)-3-nitrobenzimidamide
N'-{[(3,5-dinitrophenyl)carbonyl]oxy}-3-nitrobenzenecarboximidamide

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 585.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 13
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.02
    ACD/KOC (pH 5.5): 479.36
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.02
    ACD/KOC (pH 7.4): 479.36
    Polar Surface Area: 202 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 84.3±7.0 dyne/cm
    Molar Volume: 222.2±7.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-009 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):  140.3
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.914 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -14.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3462
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8611  (months      )
   Biowin4 (Primary Survey Model) :   2.9812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9095
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4741
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  4.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3816 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.03E+004
      Log Koc:  4.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.636E+002  L/mol-sec
  Kb Half-Life at pH 8:      43.817  minutes
  Kb Half-Life at pH 7:       7.303  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.293 (BCF = 1.964)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+013  hours   (1.624E+012 days)
    Half-Life from Model Lake : 4.252E+014  hours   (1.772E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.82e-008       12           1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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