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ChemSpider 2D Image | 6-{[(2,4-Dinitrophenyl)amino]methylene}-4-nitro-2,4-cyclohexadien-1-one | C13H8N4O7

6-{[(2,4-Dinitrophenyl)amino]methylene}-4-nitro-2,4-cyclohexadien-1-one

  • Molecular FormulaC13H8N4O7
  • Average mass332.225 Da
  • Monoisotopic mass332.039307 Da
  • ChemSpider ID5199452

More details:

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

2,4-Cyclohexadien-1-one, 6-[[(2,4-dinitrophenyl)amino]methylene]-4-nitro- [ACD/Index Name]
6-{[(2,4-Dinitrophenyl)amino]methylen}-4-nitro-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
6-{[(2,4-Dinitrophenyl)amino]methylene}-4-nitro-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
6-{[(2,4-Dinitrophényl)amino]méthylène}-4-nitro-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 481.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.8±28.7 °C
Index of Refraction: 1.687
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.48
ACD/KOC (pH 5.5): 174.16
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 174.16
Polar Surface Area: 167 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 80.9±5.0 dyne/cm
Molar Volume: 205.5±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-008 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):  166.5
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.169 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.642E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2476
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   3.0210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6420
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8421
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6663 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.256000 E-17 cm3/molecule-sec
      Half-Life =     4.477 Days (at 7E11 mol/cm3)
      Half-Life =    107.437 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1639
      Log Koc:  3.215 

 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 = 0.461 (BCF = 2.889)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+012  hours   (1.004E+011 days)
    Half-Life from Model Lake : 2.628E+013  hours   (1.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.01e-007       11.6         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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