ChemSpider 2D Image | A-CHLOROPHENYLACETYL CHLORIDE | C8H6Cl2O

A-CHLOROPHENYLACETYL CHLORIDE

  • Molecular FormulaC8H6Cl2O
  • Average mass189.039 Da
  • Monoisotopic mass187.979568 Da
  • ChemSpider ID92956

More details:

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

220-826-7 [EINECS]
2912-62-1 [RN]
A-CHLOROPHENYLACETYL CHLORIDE
a-Chlorophenylacetyl chloride, Pract.
Benzeneacetyl chloride, α-chloro- [ACD/Index Name]
Chlor(phenyl)acetylchlorid [German] [ACD/IUPAC Name]
Chloro(phenyl)acetyl chloride [ACD/IUPAC Name]
Chlorure de chloro(phényl)acétyle [French] [ACD/IUPAC Name]
MFCD00000857 [MDL number]
α-Chlorophenylacetyl chloride
More...

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

1073019 [DBID]
3P316SLR5B [DBID]
UNII:3P316SLR5B [DBID]
130966_ALDRICH [DBID]
25900_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 104.4±0.0 °C
Index of Refraction: 1.550
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.97
ACD/KOC (pH 5.5): 530.62
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.97
ACD/KOC (pH 7.4): 530.62
Polar Surface Area: 17 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 142.9±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0278  (Modified Grain method)
    Subcooled liquid VP: 0.0304 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):  3068
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1820.7 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 :   1.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -3.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.5672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1822
   Biowin6 (MITI Non-Linear Model):   0.0625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5955
 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):  4.05 Pa (0.0304 mm Hg)
  Log Koa (Koawin est  ): 4.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-007 
       Octanol/air (Koa) model:  8.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-005 
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  6.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0603 E-12 cm3/molecule-sec
      Half-Life =     5.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.2
      Log Koc:  2.197 

 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 = 0.390 (BCF = 2.457)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         44  hours   (1.833 days)
    Half-Life from Model Lake :      595.2  hours   (24.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.65            125          1000       
   Water     42              900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 598 hr

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