ChemSpider 2D Image | 3-(Trichloromethyl)benzoyl chloride | C8H4Cl4O

3-(Trichloromethyl)benzoyl chloride

  • Molecular FormulaC8H4Cl4O
  • Average mass257.929 Da
  • Monoisotopic mass255.901627 Da
  • ChemSpider ID2283528

More details:

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

248-455-6 [EINECS]
27428-84-8 [RN]
3-(Trichlormethyl)benzoylchlorid [German] [ACD/IUPAC Name]
3-(Trichloromethyl)benzoyl chloride [ACD/IUPAC Name]
Benzoyl chloride, 3-(trichloromethyl)- [ACD/Index Name]
Chlorure de 3-(trichlorométhyl)benzoyle [French] [ACD/IUPAC Name]
MFCD19441364

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

Density: 1.5±0.1 g/cm3
Boiling Point: 303.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 127.0±28.5 °C
Index of Refraction: 1.579
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.05
ACD/KOC (pH 5.5): 2034.70
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.05
ACD/KOC (pH 7.4): 2034.70
Polar Surface Area: 17 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 167.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00151  (Modified Grain method)
    Subcooled liquid VP: 0.00442 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):  30.05
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -3.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1067
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8975  (months      )
   Biowin4 (Primary Survey Model) :   3.0203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0485
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0762
 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):  0.589 Pa (0.00442 mm Hg)
  Log Koa (Koawin est  ): 6.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-006 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000184 
       Mackay model           :  0.000407 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3257 E-12 cm3/molecule-sec
      Half-Life =    32.841 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.9
      Log Koc:  2.566 

 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 = 1.871 (BCF = 74.36)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      149.7  hours   (6.238 days)
    Half-Life from Model Lake :       1768  hours   (73.66 days)

 Removal In Wastewater Treatment:
    Total removal:              10.18  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.70  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            788          1000       
   Water     14.4            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.831           1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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