ChemSpider 2D Image | p-toluoyl chloride | C8H7ClO

p-toluoyl chloride

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID12831

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

212-864-8 [EINECS]
4-Methylbenzoyl chloride [ACD/IUPAC Name]
4-Methylbenzoylchlorid [German] [ACD/IUPAC Name]
Benzoyl chloride, 4-methyl- [ACD/Index Name]
Chlorure de 4-méthylbenzoyle [French] [ACD/IUPAC Name]
p-Methyl-benzoylchloride
p-toluoyl chloride
[874-60-2]
4-09-00-01733 [Beilstein]
4-methyl benzoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

106631_ALDRICH [DBID]
89820_FLUKA [DBID]
BRN 0471492 [DBID]
MFCD00000696 [DBID]
ZINC02040256 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 226.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.538
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.36
ACD/KOC (pH 5.5): 655.03
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.36
ACD/KOC (pH 7.4): 655.03
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 132.1±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0962  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3 deg C
    BP  (exp database):  226 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1464
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2552.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7286
   Biowin2 (Non-Linear Model)     :   0.8007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.2406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  12 Pa (0.0902 mm Hg)
  Log Koa (Koawin est  ): 4.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  3.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  3.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7762 E-12 cm3/molecule-sec
      Half-Life =     2.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.51
      Log Koc:  1.922 

 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 = 0.828 (BCF = 6.722)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.289  hours
    Half-Life from Model Lake :      172.9  hours   (7.203 days)

 Removal In Wastewater Treatment:
    Total removal:               8.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                6.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.08            53.7         1000       
   Water     30.8            360          1000       
   Soil      62              720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 321 hr




                    

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