ChemSpider 2D Image | Trichloroacetic anhydride | C4Cl6O3

Trichloroacetic anhydride

  • Molecular FormulaC4Cl6O3
  • Average mass308.759 Da
  • Monoisotopic mass305.797852 Da
  • ChemSpider ID18918

More details:

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

223-925-3 [EINECS]
4124-31-6 [RN]
Acetic acid, trichloro-, anhydride
Anhydride trichloroacétique [French] [ACD/IUPAC Name]
MFCD00000793 [MDL number]
Trichloressigsäureanhydrid [German] [ACD/IUPAC Name]
Trichloroacetic anhydride [ACD/IUPAC Name]
(2,2,2-trichloroacetyl) 2,2,2-trichloroacetate
[4124-31-6] [RN]
2,2,2-trichloroacetyl 2,2,2-trichloroacetate
More...

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

367710_ALDRICH [DBID]
91260_FLUKA [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 221.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 79.5±24.9 °C
Index of Refraction: 1.541
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.26
ACD/KOC (pH 5.5): 1600.43
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.26
ACD/KOC (pH 7.4): 1600.43
Polar Surface Area: 43 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 163.6±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.093  (Modified Grain method)
    VP  (exp database):  1.24E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.159 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):  164.3
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1158.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -5.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4356
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0535  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4917  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0797
 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):  21.2 Pa (0.159 mm Hg)
  Log Koa (Koawin est  ): 7.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  1.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-006 
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.00095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.92
      Log Koc:  1.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.341E+007  L/mol-sec
  Kb Half-Life at pH 8:       0.021  seconds
  Kb Half-Life at pH 7:       0.207  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.943 (BCF = 8.771)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+004  hours   (629.5 days)
    Half-Life from Model Lake :  1.65E+005  hours   (6874 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.258           1e+005       1000       
   Water     20.8            4.32e+003    1000       
   Soil      78.8            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement