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Search term: MF = 'C_{10}H_{10}Cl_{2}FNO'
ChemSpider 2D Image | 4-Chloro-N-(3-chloro-4-fluorophenyl)butanamide | C10H10Cl2FNO

4-Chloro-N-(3-chloro-4-fluorophenyl)butanamide

  • Molecular FormulaC10H10Cl2FNO
  • Average mass250.097 Da
  • Monoisotopic mass249.012344 Da
  • ChemSpider ID2684908

More details:

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

4-Chlor-N-(3-chlor-4-fluorphenyl)butanamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3-chloro-4-fluorophenyl)butanamide [ACD/IUPAC Name]
4-Chloro-N-(3-chloro-4-fluorophényl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-chloro-N-(3-chloro-4-fluorophenyl)- [ACD/Index Name]
4-Chloro-N-(3-chloro-4-fluorophenyl)butyramide
544659-61-2 [RN]
MFCD03381112 [MDL number]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59665
      36/37/38 Alfa Aesar H59665
      H315-H319-H335 Alfa Aesar H59665
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H59665
      Warning Alfa Aesar H59665

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

Density: 1.4±0.1 g/cm3
Boiling Point: 400.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 196.0±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.67
ACD/KOC (pH 5.5): 1683.54
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.67
ACD/KOC (pH 7.4): 1683.54
Polar Surface Area: 29 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 183.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 3.12E-005 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):  45.39
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -6.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2652
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3570
 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):  0.00416 Pa (3.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000721 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0254 
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5577 E-12 cm3/molecule-sec
      Half-Life =     1.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.04 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  670.7
      Log Koc:  2.827 

 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 = 1.749 (BCF = 56.13)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+005  hours   (1.166E+004 days)
    Half-Life from Model Lake : 3.052E+006  hours   (1.272E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0165          46.2         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.39            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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