ChemSpider 2D Image | MFCD03931961 | C14H8N2O6

MFCD03931961

  • Molecular FormulaC14H8N2O6
  • Average mass300.223 Da
  • Monoisotopic mass300.038239 Da
  • ChemSpider ID4184061

More details:

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

1-(2,4-Dinitrophenyl)-2-phenyl-1,2-ethandion [German] [ACD/IUPAC Name]
1-(2,4-Dinitrophenyl)-2-phenyl-1,2-ethanedione [ACD/IUPAC Name]
1-(2,4-Dinitrophényl)-2-phényl-1,2-éthanedione [French] [ACD/IUPAC Name]
1-(2,4-dinitrophenyl)-2-phenylethane-1,2-dione
1,2-Ethanedione, 1-(2,4-dinitrophenyl)-2-phenyl- [ACD/Index Name]
MFCD03931961
1-(2,4-Dinitro-phenyl)-2-phenyl-ethane-1,2-dione
Benzil-based compound, 28
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL365517/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 511.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 257.3±20.1 °C
Index of Refraction: 1.649
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.06
ACD/KOC (pH 5.5): 698.74
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.06
ACD/KOC (pH 7.4): 698.74
Polar Surface Area: 126 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 204.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-009  (Modified Grain method)
    Subcooled liquid VP: 4.76E-007 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):  9.364
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1226
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2185  (months      )
   Biowin4 (Primary Survey Model) :   3.2027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1373
 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):  6.35E-005 Pa (4.76E-007 mm Hg)
  Log Koa (Koawin est  ): 14.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0473 
       Octanol/air (Koa) model:  77.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7910 E-12 cm3/molecule-sec
      Half-Life =     5.972 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.1
      Log Koc:  2.497 

 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 = 1.758 (BCF = 57.3)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.454E+009  hours   (3.522E+008 days)
    Half-Life from Model Lake : 9.222E+010  hours   (3.843E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       2e-006          143          1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement