ChemSpider 2D Image | 52O60099FY | C2HCl3O

52O60099FY

  • Molecular FormulaC2HCl3O
  • Average mass147.388 Da
  • Monoisotopic mass145.909302 Da
  • ChemSpider ID21106100

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

2,2-Dichloroacetyl chloride
201-199-9 [EINECS]
52O60099FY
79-36-7 [RN]
Acetyl chloride, 2,2-dichloro- [ACD/Index Name]
Chlorure de dichloroacétyle [French] [ACD/IUPAC Name]
Dichloracetylchlorid [German] [ACD/IUPAC Name]
Dichloroacetyl chloride [ACD/IUPAC Name]
1209426
2,2-dichloroethanoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

35079_FLUKA [DBID]
BRN 1209426 [DBID]
C14867 [DBID]
CCRIS 6011 [DBID]
D55008_ALDRICH [DBID]
HSDB 5229 [DBID]
UN1765 [DBID]
ZINC04261781 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 107.5±0.0 °C at 760 mmHg
Vapour Pressure: 27.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 31.8±22.3 °C
Index of Refraction: 1.467
Molar Refractivity: 25.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 146.06
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.42
ACD/KOC (pH 7.4): 146.06
Polar Surface Area: 17 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 93.2±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  108 deg C
    VP  (exp database):  2.30E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.387e+004
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.214e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.128E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -2.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4546
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2252
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6409
 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):  3.07E+003 Pa (23 mm Hg)
  Log Koa (Koawin est  ): 2.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-010 
       Octanol/air (Koa) model:  6.64E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-008 
       Mackay model           :  7.83E-008 
       Octanol/air (Koa) model:  5.31E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0188 E-12 cm3/molecule-sec
      Half-Life =   569.872 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.741
      Log Koc:  0.829 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.855  hours
    Half-Life from Model Lake :      209.3  hours   (8.721 days)

 Removal In Wastewater Treatment:
    Total removal:               5.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                4.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.3            1.37e+004    1000       
   Water     49.5            900          1000       
   Soil      35.1            1.8e+003     1000       
   Sediment  0.0959          8.1e+003     0          
     Persistence Time: 393 hr




                    

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