ChemSpider 2D Image | AG6300000 | C4H2Cl4O3

AG6300000

  • Molecular FormulaC4H2Cl4O3
  • Average mass239.869 Da
  • Monoisotopic mass237.875809 Da
  • ChemSpider ID70169

More details:

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

2,2-dichloroacetyl 2,2-dichloroacetate
223-924-8 [EINECS]
4124-30-5 [RN]
AG6300000
Anhydride dichloroacétique [French] [ACD/IUPAC Name]
Dichloressigsäureanhydrid [German] [ACD/IUPAC Name]
Dichloroacetic anhydride [ACD/IUPAC Name]
MFCD00000842 [MDL number]
(2,2-dichloroacetyl) 2,2-dichloroacetate
[4124-30-5] [RN]
More...

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

512173 [DBID]
MB3OGR64IN [DBID]
149268_ALDRICH [DBID]
331295_ALDRICH [DBID]
BRN 0512173 [DBID]
NSC 401832 [DBID]
NSC401832 [DBID]
UNII:MB3OGR64IN [DBID]
UNII-MB3OGR64IN [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 215.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 90.6±24.9 °C
Index of Refraction: 1.501
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.50
ACD/KOC (pH 5.5): 161.07
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.50
ACD/KOC (pH 7.4): 161.07
Polar Surface Area: 43 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 141.5±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.153  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.516e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -4.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1878
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9764  (months      )
   Biowin4 (Primary Survey Model) :   3.0992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0985
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4458
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 4.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  2.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  1.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1737 E-12 cm3/molecule-sec
      Half-Life =    61.583 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.166E+007  L/mol-sec
  Kb Half-Life at pH 8:       0.059  seconds
  Kb Half-Life at pH 7:       0.595  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1653  hours   (68.89 days)
    Half-Life from Model Lake : 1.817E+004  hours   (756.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.95            1.48e+003    1000       
   Water     52.1            1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 841 hr

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