ChemSpider 2D Image | QN2NZL16NG | C6Cl4O2

QN2NZL16NG

  • Molecular FormulaC6Cl4O2
  • Average mass245.875 Da
  • Monoisotopic mass243.865234 Da
  • ChemSpider ID66004

More details:






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

219-424-4 [EINECS]
2435-53-2 [RN]
2-chloranil
3,4,5,6-Tetrachlor-1,2-benzochinon [German] [ACD/IUPAC Name]
3,4,5,6-Tetrachlorcyclohexa-3,5-dien-1,2-dion
3,4,5,6-Tetrachloro-1,2-benzoquinone [ACD/IUPAC Name]
3,4,5,6-Tétrachloro-1,2-benzoquinone [French] [ACD/IUPAC Name]
3,4,5,6-Tetrachloro-3,5-cyclohexadiene-1,2-dione
3,4,5,6-Tetrachlorobenzo-1,2-quinone
3,4,5,6-Tetrachloro-o-benzoquinone
More...

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

NSC 403503 [DBID]
NSC403503 [DBID]
T6601_ALDRICH [DBID]
ZINC01595936 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 164.7±40.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 60.3±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.92
ACD/KOC (pH 5.5): 192.63
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.92
ACD/KOC (pH 7.4): 192.63
Polar Surface Area: 34 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 136.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000354  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  140.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -6.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1849
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9631  (months      )
   Biowin4 (Primary Survey Model) :   3.0906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0150
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7775
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 9.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.000348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.0271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0834 E-12 cm3/molecule-sec
      Half-Life =   128.274 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000339 E-17 cm3/molecule-sec
      Half-Life =  3383.412 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000653 (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 = 1.327 (BCF = 21.24)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+005  hours   (5205 days)
    Half-Life from Model Lake : 1.363E+006  hours   (5.678E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0398          2.97e+003    1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.148           1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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