ChemSpider 2D Image | P-Tolyl Chloroformate | C8H7ClO2

P-Tolyl Chloroformate

  • Molecular FormulaC8H7ClO2
  • Average mass170.593 Da
  • Monoisotopic mass170.013458 Da
  • ChemSpider ID63487

More details:

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

213-332-8 [EINECS]
4-Methylphenyl carbonochloridate [ACD/IUPAC Name]
4-Methylphenylcarbonochloridat [German] [ACD/IUPAC Name]
937-62-2 [RN]
Carbonochloridate de 4-méthylphényle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 4-methylphenyl ester [ACD/Index Name]
P-Tolyl Chloroformate
(4-methylphenyl) carbonochloridate
4-Methylphenyl carbonochloridoate, p-Tolyl chloroformate
4-Methylphenyl carbonochloridoate; p-Tolyl chloroformate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00013255 [DBID]
328758_ALDRICH [DBID]
ZINC00389522 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 207.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.3±3.0 kJ/mol
    Flash Point: 86.1±0.0 °C
    Index of Refraction: 1.529
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.49
    ACD/KOC (pH 5.5): 963.52
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.49
    ACD/KOC (pH 7.4): 963.52
    Polar Surface Area: 26 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 138.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1457
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.5 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 :   9.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.7619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.1664
 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):  12.6 Pa (0.0947 mm Hg)
  Log Koa (Koawin est  ): 3.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-007 
       Octanol/air (Koa) model:  4.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.58E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  3.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8749 E-12 cm3/molecule-sec
      Half-Life =     2.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 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 = 0.763 (BCF = 5.794)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00096 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.129  hours
    Half-Life from Model Lake :      132.8  hours   (5.531 days)

 Removal In Wastewater Treatment:
    Total removal:              30.16  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               28.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.5            66.2         1000       
   Water     44.4            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 213 hr

    Click to predict properties on the Chemicalize site


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