Found 260 results

Search term: MF = 'C_{8}H_{6}ClFO_{2}'
ChemSpider 2D Image | 3-Fluoro-4-methoxybenzoyl chloride | C8H6ClFO2

3-Fluoro-4-methoxybenzoyl chloride

  • Molecular FormulaC8H6ClFO2
  • Average mass188.583 Da
  • Monoisotopic mass188.004028 Da
  • ChemSpider ID2059490

More details:

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

3907-15-1 [RN]
3-Fluor-4-methoxybenzoylchlorid [German] [ACD/IUPAC Name]
3-Fluoro-4-methoxybenzoyl chloride [ACD/IUPAC Name]
3-Fluoro-p-anisoyl chloride
Benzoyl chloride, 3-fluoro-4-methoxy- [ACD/Index Name]
Chlorure de 3-fluoro-4-méthoxybenzoyle [French] [ACD/IUPAC Name]
GVR CF DO1 [WLN]
[3907-15-1] [RN]
3-Fluoro-4-Methoxybenzoyl Chloride (en)
3-Fluoro-4-methylbenzaldehyde [ACD/IUPAC Name]
More...

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

MFCD03428589 [DBID]
ZINC02586039 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar H26095
      20-26-36/37/39-45-60 Alfa Aesar H26095
      34 Alfa Aesar H26095
      8 Alfa Aesar H26095
      CORROSIVE Alfa Aesar H26095
      Danger Alfa Aesar H26095
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H26095
      H314 Alfa Aesar H26095
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H26095

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

Density: 1.3±0.1 g/cm3
Boiling Point: 267.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 120.7±10.9 °C
Index of Refraction: 1.511
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.47
ACD/KOC (pH 5.5): 509.34
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.47
ACD/KOC (pH 7.4): 509.34
Polar Surface Area: 26 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 144.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0413  (Modified Grain method)
    Subcooled liquid VP: 0.059 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):  1705
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4265.9 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 :   9.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.011E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -3.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0203
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3888
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  7.87 Pa (0.059 mm Hg)
  Log Koa (Koawin est  ): 5.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-007 
       Octanol/air (Koa) model:  3.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4463 E-12 cm3/molecule-sec
      Half-Life =     1.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.68
      Log Koc:  1.783 

 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 = 0.623 (BCF = 4.195)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      89.85  hours   (3.744 days)
    Half-Life from Model Lake :       1095  hours   (45.64 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            34.5         1000       
   Water     36.6            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 689 hr

Click to predict properties on the Chemicalize site


Advertisement