ChemSpider 2D Image | 2-Chloro-6-fluorobenzamide | C7H5ClFNO

2-Chloro-6-fluorobenzamide

  • Molecular FormulaC7H5ClFNO
  • Average mass173.572 Da
  • Monoisotopic mass173.004364 Da
  • ChemSpider ID89012

More details:

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

2255421 [Beilstein]
266-123-9 [EINECS]
2-Chlor-6-fluorbenzamid [German] [ACD/IUPAC Name]
2-Chloro-6-fluorobenzamide [ACD/IUPAC Name]
2-Chloro-6-fluorobenzamide [French] [ACD/IUPAC Name]
66073-54-9 [RN]
Benzamide, 2-chloro-6-fluoro- [ACD/Index Name]
ZVR BG FF [WLN]
2-Chloro-6-Fluorobenzamide (en)
2-FLUORO-6-CHLOROBENZAMIDE|2-CHLORO-6-FLUOROBENZAMIDE
More...

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

NSC148353 [DBID]
ZINC02516080 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B21294
      36/37/38 Alfa Aesar B21294
      H315-H319-H335 Alfa Aesar B21294
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21294
      Warning Alfa Aesar B21294
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21294

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

Density: 1.4±0.1 g/cm3
Boiling Point: 226.2±30.0 °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: 90.6±24.6 °C
Index of Refraction: 1.558
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.67
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 77.67
Polar Surface Area: 43 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 124.3±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) =  0.45
    Log Kow (Exper. database match) =  0.49
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  2.256e+004
       log Kow used: 0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4867.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (exp database)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1173
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1478  (months      )
   Biowin4 (Primary Survey Model) :   3.6509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3706
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4204
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 7.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  9.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5662 E-12 cm3/molecule-sec
      Half-Life =     2.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.039E+005  hours   (1.683E+004 days)
    Half-Life from Model Lake : 4.406E+006  hours   (1.836E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0215          72           1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site


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