ChemSpider 2D Image | 2,3,5,6-Tetrachloro-1,4-phenylene diacetate | C10H6Cl4O4

2,3,5,6-Tetrachloro-1,4-phenylene diacetate

  • Molecular FormulaC10H6Cl4O4
  • Average mass331.964 Da
  • Monoisotopic mass329.902008 Da
  • ChemSpider ID470889

More details:

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

1,4-Benzenediol, 2,3,5,6-tetrachloro-, diacetate [ACD/Index Name]
2,3,5,6-Tetrachlor-1,4-phenylen-diacetat [German] [ACD/IUPAC Name]
2,3,5,6-Tetrachloro-1,4-phenylene diacetate [ACD/IUPAC Name]
4-(Acetyloxy)-2,3,5,6-tetrachlorophenyl acetate
Diacétate de 2,3,5,6-tétrachloro-1,4-phénylène [French] [ACD/IUPAC Name]
4-acetyloxy-2,3,5,6-tetrachlorophenyl acetate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 420.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 174.1±27.7 °C
Index of Refraction: 1.558
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1286.92
ACD/KOC (pH 5.5): 5853.52
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1286.92
ACD/KOC (pH 7.4): 5853.52
Polar Surface Area: 53 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 212.5±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  1.273
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -5.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2082
   Biowin2 (Non-Linear Model)     :   0.1668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9196  (months      )
   Biowin4 (Primary Survey Model) :   3.1653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4375
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5884
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 9.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.0533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1466 E-12 cm3/molecule-sec
      Half-Life =    72.945 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.3
      Log Koc:  2.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.812E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.846  hours  
  Kb Half-Life at pH 7:       2.853  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.722 (BCF = 527.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4541  hours   (189.2 days)
    Half-Life from Model Lake : 4.969E+004  hours   (2071 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.613           1.75e+003    1000       
   Water     9.42            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  8.09            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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