ChemSpider 2D Image | Dichloroacetic acid | C2H2Cl2O2

Dichloroacetic acid

  • Molecular FormulaC2H2Cl2O2
  • Average mass128.942 Da
  • Monoisotopic mass127.943184 Da
  • ChemSpider ID10771217

More details:

Featured data source

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

2,2-dichloroacetic acid
79-43-6 [RN]
Acetic acid, 2,2-dichloro- [ACD/Index Name]
acetic acid, dichloro-
Acide dichloroacétique [French] [ACD/IUPAC Name]
ácido dicloroacético [Portuguese]
Dichloressigsäure [German] [ACD/IUPAC Name]
Dichloro acetic acid
Dichloroacetic acid [ACD/IUPAC Name] [Wiki]

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

49431_FLUKA [DBID]
AI3-18370 [DBID]
BRN 1098596 [DBID]
C11149 [DBID]
CHEBI:36386 [DBID]
D54702_SIAL [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 194.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 75.6±21.8 °C
Index of Refraction: 1.480
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 79.3±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) =  0.52
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00667  (Modified Grain method)
    MP  (exp database):  198 dec deg C
    BP  (exp database):  194 deg C
    VP  (exp database):  1.79E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 9.2 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.776e+004
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7383e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.52E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.997E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -4.842  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5361
   Biowin2 (Non-Linear Model)     :   0.1318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9325  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.1915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8277
 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):  1.23E+003 Pa (9.2 mm Hg)
  Log Koa (Koawin est  ): 5.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-009 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-008 
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7301 E-12 cm3/molecule-sec
      Half-Life =    14.650 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 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: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  3.52E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1890  hours   (78.74 days)
    Half-Life from Model Lake : 2.071E+004  hours   (863 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.95            352          1000       
   Water     39              360          1000       
   Soil      57              720          1000       
   Sediment  0.0769          3.24e+003    0          
     Persistence Time: 463 hr


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