ChemSpider 2D Image | 2-Chloro-1-(2,4,5-trichlorophenyl)ethanone | C8H4Cl4O

2-Chloro-1-(2,4,5-trichlorophenyl)ethanone

  • Molecular FormulaC8H4Cl4O
  • Average mass257.929 Da
  • Monoisotopic mass255.901627 Da
  • ChemSpider ID167763

More details:






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

1201-42-9 [RN]
2-Chlor-1-(2,4,5-trichlorphenyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(2,4,5-trichlorophenyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(2,4,5-trichlorophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(2,4,5-trichlorophenyl)- [ACD/Index Name]
(4S,4'R,5R)-2,2,2',2'-Tetramethyl-5-[(1R,2R)-2-nitrocyclopropyl]-4,4'-bi-1,3-dioxolane [ACD/IUPAC Name]
14185-80-9 [RN]
2,2',4',5'-tetrachloroacetophenone
2,4,5-trichlorophenacyl chloride
MFCD19441347

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

6B4NCB2Y72 [DBID]
UNII:6B4NCB2Y72 [DBID]
UNII-6B4NCB2Y72 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 336.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 141.8±28.5 °C
Index of Refraction: 1.578
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.49
ACD/KOC (pH 5.5): 3053.60
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.49
ACD/KOC (pH 7.4): 3053.60
Polar Surface Area: 17 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 168.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000775 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):  10.77
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-006  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -4.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0271
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8137  (months      )
   Biowin4 (Primary Survey Model) :   2.8568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1480
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9422
 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):  0.103 Pa (0.000775 mm Hg)
  Log Koa (Koawin est  ): 8.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.00246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5230 E-12 cm3/molecule-sec
      Half-Life =    20.451 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  395.2
      Log Koc:  2.597 

 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 = 1.433 (BCF = 27.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      464.8  hours   (19.37 days)
    Half-Life from Model Lake :       5206  hours   (216.9 days)

 Removal In Wastewater Treatment:
    Total removal:              24.18  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.82  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            491          1000       
   Water     13              1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 1.8e+003 hr




                    

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