ChemSpider 2D Image | 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone | C8Cl2N2O2

2,3-Dichloro-5,6-dicyano-1,4-benzoquinone

  • Molecular FormulaC8Cl2N2O2
  • Average mass227.004 Da
  • Monoisotopic mass225.933685 Da
  • ChemSpider ID6517

More details:



Featured data source



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

1,4-Cyclohexadiene-1,2-dicarbonitrile, 4,5-dichloro-3,6-dioxo- [ACD/Index Name]
2,3-Dichloro-5,6-dicyano-1,4-benzoquinone [Wiki]
2,3-dichloro-5,6-dicyanobenzoquinone
2,3-Dichloro-5,6-dicyano-p-benzoquinone
4,5-Dichlor-3,6-dioxo-1,4-cyclohexadien-1,2-dicarbonitril [German] [ACD/IUPAC Name]
4,5-Dichlor-3,6-dioxocyclohexa-1,4-dien-1,2-dicarbonitril
4,5-Dichloro-3,6-dioxo-1,4-cyclohexadiene-1,2-dicarbonitrile [ACD/IUPAC Name]
4,5-Dichloro-3,6-dioxo-1,4-cyclohexadiène-1,2-dicarbonitrile [French] [ACD/IUPAC Name]
4,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
DDQ
More...

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

35680_FLUKA [DBID]
AIDS218263 [DBID]
AIDS-218263 [DBID]
CCRIS 7154 [DBID]
D60400_ALDRICH [DBID]
NSC 401087 [DBID]
NSC401087 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 301.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±27.9 °C
Index of Refraction: 1.601
Molar Refractivity: 45.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 78.04
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 78.04
Polar Surface Area: 82 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 133.5±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-008  (Modified Grain method)
    MP  (exp database):  214.5 deg C
    Subcooled liquid VP: 1.03E-005 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):  8.242
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0444
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.1442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4178
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0230
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 16.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  1.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9392 E-12 cm3/molecule-sec
      Half-Life =    11.388 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.004016 E-17 cm3/molecule-sec
      Half-Life =   285.353 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.292 (BCF = 195.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+011  hours   (1.171E+010 days)
    Half-Life from Model Lake : 3.065E+012  hours   (1.277E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       2.2e-008        263          1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form