ChemSpider 2D Image | 4-Fluorophenyl chloroformate | C7H4ClFO2

4-Fluorophenyl chloroformate

  • Molecular FormulaC7H4ClFO2
  • Average mass174.557 Da
  • Monoisotopic mass173.988388 Da
  • ChemSpider ID2015059

More details:

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

38377-38-7 [RN]
4-Fluorophenyl carbonochloridate [ACD/IUPAC Name]
4-Fluorophenyl chloroformate
4-Fluorphenylcarbonochloridat [German] [ACD/IUPAC Name]
Carbonochloridate de 4-fluorophényle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 4-fluorophenyl ester [ACD/Index Name]
MFCD00013257 [MDL number]
[38377-38-7] [RN]
4-fluoro-phenyl chloroformate
4-FLUOROPHENYLCHLOROFORMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

328723_ALDRICH [DBID]
ZINC00389521 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 190.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.6±3.0 kJ/mol
    Flash Point: 76.1±0.0 °C
    Index of Refraction: 1.511
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.43
    ACD/KOC (pH 5.5): 768.34
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.43
    ACD/KOC (pH 7.4): 768.34
    Polar Surface Area: 26 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 126.2±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.338  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2759
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3156.5 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 :   1.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.814E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -1.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1455
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  41.3 Pa (0.31 mm Hg)
  Log Koa (Koawin est  ): 2.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  2.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-006 
       Mackay model           :  5.81E-006 
       Octanol/air (Koa) model:  1.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7940 E-12 cm3/molecule-sec
      Half-Life =     5.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-006 (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 = 0.496 (BCF = 3.132)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.114  hours
    Half-Life from Model Lake :      133.8  hours   (5.577 days)

 Removal In Wastewater Treatment:
    Total removal:              31.01  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.43  percent
    Total to Air:               29.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.9            143          1000       
   Water     48              900          1000       
   Soil      24              1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 196 hr

    Click to predict properties on the Chemicalize site


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