ChemSpider 2D Image | 2,3,4,5-Tetrachloro-6-(ethoxycarbonyl)benzoic acid | C10H6Cl4O4

2,3,4,5-Tetrachloro-6-(ethoxycarbonyl)benzoic acid

  • Molecular FormulaC10H6Cl4O4
  • Average mass331.964 Da
  • Monoisotopic mass329.902008 Da
  • ChemSpider ID160167

More details:

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

1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, monoethyl ester [ACD/Index Name]
2,3,4,5-Tetrachlor-6-(ethoxycarbonyl)benzoesäure [German] [ACD/IUPAC Name]
2,3,4,5-Tetrachloro-6-(ethoxycarbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2,3,4,5-tétrachloro-6-(éthoxycarbonyl)benzoïque [French] [ACD/IUPAC Name]
1, 2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, monoethyl ester
110485-60-4 [RN]
3,4,5,6-Tetrachlorophthalic acid monoethyl ester
602-21-1 [RN]
66359-27-1 [RN]
Benzenedicarboxylic acid, tetrachloro-, monoethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC8892 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 442.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 221.6±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 4.90
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 4.73
Polar Surface Area: 64 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 204.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    MP  (exp database):  94.5 deg C
    Subcooled liquid VP: 6.39E-006 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):  5.738
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-010  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2109
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8672  (months      )
   Biowin4 (Primary Survey Model) :   2.9441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5198
   Biowin6 (MITI Non-Linear Model):   0.0695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3892
 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):  0.000852 Pa (6.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1889 E-12 cm3/molecule-sec
      Half-Life =     4.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.52
      Log Koc:  1.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.315E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.859  days   
  Kb Half-Life at pH 7:      18.590  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.787E+006  hours   (4.078E+005 days)
    Half-Life from Model Lake : 1.068E+008  hours   (4.449E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000533        117          1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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