ChemSpider 2D Image | 4-chloromethyl benzoyl chloride | C8H6Cl2O

4-chloromethyl benzoyl chloride

  • Molecular FormulaC8H6Cl2O
  • Average mass189.039 Da
  • Monoisotopic mass187.979568 Da
  • ChemSpider ID63324

More details:

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

212-881-0 [EINECS]
4-(Chlormethyl)benzoylchlorid [German] [ACD/IUPAC Name]
4-(Chloromethyl)benzoyl chloride [ACD/IUPAC Name]
4-chloromethyl benzoyl chloride
876-08-4 [RN]
Benzoyl chloride, 4-(chloromethyl)- [ACD/Index Name]
Chlorure de 4-(chlorométhyl)benzoyle [French] [ACD/IUPAC Name]
(2R,5S,8S,9S,10S,11R,13S,14S,17S)-2-ethoxy-2-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid methyl ester
[876-08-4] [RN]
4- BENZOYLCHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00053224 [DBID]
270784_ALDRICH [DBID]
NSC508741 [DBID]
ZINC01603192 [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: 275.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.558
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 58.05
ACD/KOC (pH 5.5): 637.00
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 58.05
ACD/KOC (pH 7.4): 637.00
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 143.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00667  (Modified Grain method)
    Subcooled liquid VP: 0.011 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):  609.9
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  980.32 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 :   5.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -2.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.1782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4324
 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):  1.47 Pa (0.011 mm Hg)
  Log Koa (Koawin est  ): 4.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  2.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-005 
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  1.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1881 E-12 cm3/molecule-sec
      Half-Life =     4.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.023 (BCF = 10.55)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.13  hours
    Half-Life from Model Lake :      302.1  hours   (12.59 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                2.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.96            117          1000       
   Water     25.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 743 hr

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