ChemSpider 2D Image | DCH | C8H4N2O2

DCH

  • Molecular FormulaC8H4N2O2
  • Average mass160.130 Da
  • Monoisotopic mass160.027283 Da
  • ChemSpider ID70832

More details:

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

1,2-Benzenedicarbonitrile, 3,6-dihydroxy- [ACD/Index Name]
2,3-Dicyano-1,4-hydroquinone
2,3-Dicyanobenzene-1,4-diol
2,3-Dicyanohydroquinone
225-241-0 [EINECS]
3,6-Dihydroxy-1,2-benzenedicarbonitrile
3,6-dihydroxybenzene-1,2-dicarbonitrile
3,6-Dihydroxyphtalonitrile [French] [ACD/IUPAC Name]
3,6-Dihydroxyphthalonitril [German] [ACD/IUPAC Name]
3,6-Dihydroxyphthalonitrile [ACD/IUPAC Name]
More...

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

2101249 [DBID]
141135_ALDRICH [DBID]
AI3-18625 [DBID]
AIDS018471 [DBID]
AIDS-018471 [DBID]
D0554_SIGMA [DBID]
NSC 43554 [DBID]
NSC43554 [DBID]
ZINC00039641 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 443.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 222.0±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 38.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 11.77
ACD/KOC (pH 5.5): 193.24
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.05
Polar Surface Area: 88 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 100.9±5.0 dyne/cm
Molar Volume: 104.5±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  3.729e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39350 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-015  atm-m3/mole
   Group Method:   5.60E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.243E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -12.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5169
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.3984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8067
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 13.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  5.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8103 E-12 cm3/molecule-sec
      Half-Life =    13.200 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  857
      Log Koc:  2.933 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.323E+011  hours   (5.513E+009 days)
    Half-Life from Model Lake : 1.443E+012  hours   (6.014E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.39e-007       317          1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

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