ChemSpider 2D Image | 2,4,5-Trichlorophenyl chloroacetate | C8H4Cl4O2

2,4,5-Trichlorophenyl chloroacetate

  • Molecular FormulaC8H4Cl4O2
  • Average mass273.928 Da
  • Monoisotopic mass271.896545 Da
  • ChemSpider ID20831

More details:






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

2,4,5-Trichlorophenyl chloroacetate [ACD/IUPAC Name]
2,4,5-Trichlorphenyl-chloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 2,4,5-trichlorophenyl ester [ACD/Index Name]
Chloroacétate de 2,4,5-trichlorophényle [French] [ACD/IUPAC Name]
2,4,5-Trichlorfenylester kyseliny chloroctove [Czech]
4-06-00-00972 [Beilstein]
5902-69-2 [RN]
Acetic acid, chloro-, 2,4,5-trichlorophenyl ester
Chloroacetic acid, 2,4,5-trichlorophenyl ester
Dow F 800
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-23267 [DBID]
BRN 3297984 [DBID]
NSC 8364 [DBID]
NSC8364 [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: 341.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 146.4±26.9 °C
Index of Refraction: 1.569
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 636.36
ACD/KOC (pH 5.5): 3535.83
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.36
ACD/KOC (pH 7.4): 3535.83
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 174.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000623 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):  10.32
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.715E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -3.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1327
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9410  (months      )
   Biowin4 (Primary Survey Model) :   3.0849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3784
 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):  0.0831 Pa (0.000623 mm Hg)
  Log Koa (Koawin est  ): 7.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  3.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.000311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3170 E-12 cm3/molecule-sec
      Half-Life =    33.746 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  620.2
      Log Koc:  2.793 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.536E+002  L/mol-sec
  Kb Half-Life at pH 8:      20.866  minutes
  Kb Half-Life at pH 7:       3.478  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.209 (BCF = 161.6)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        106  hours   (4.417 days)
    Half-Life from Model Lake :       1295  hours   (53.96 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.82  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            810          1000       
   Water     13.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  2.31            1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

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