ChemSpider 2D Image | Heptafluorobutanoyl bromide | C4BrF7O

Heptafluorobutanoyl bromide

  • Molecular FormulaC4BrF7O
  • Average mass276.935 Da
  • Monoisotopic mass275.902069 Da
  • ChemSpider ID2055277

More details:






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

375-13-3 [RN]
Bromure d'heptafluorobutanoyle [French] [ACD/IUPAC Name]
Butanoyl bromide, 2,2,3,3,4,4,4-heptafluoro- [ACD/Index Name]
Heptafluorbutanoylbromid [German] [ACD/IUPAC Name]
Heptafluorobutanoyl bromide [ACD/IUPAC Name]
2,2,3,3,4,4,4-heptafluorobutanoyl bromide
Heptafluorobutyryl bromide
MFCD00155814 [MDL number]
SS-4579

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

ZINC04348145 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 49.3±40.0 °C at 760 mmHg
    Vapour Pressure: 299.7±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 29.3±3.0 kJ/mol
    Flash Point: -16.4±27.3 °C
    Index of Refraction: 1.332
    Molar Refractivity: 29.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 808.66
    ACD/KOC (pH 5.5): 4197.40
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 808.66
    ACD/KOC (pH 7.4): 4197.40
    Polar Surface Area: 17 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 19.4±3.0 dyne/cm
    Molar Volume: 143.1±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) =  1.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  93.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -38.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  56.4  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  349.9
           log Kow used: 1.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  82.894 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 :   8.50E-002  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.874E-002 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.97  (KowWin est)
      Log Kaw used:  0.541  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  1.429
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2726
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6500  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8669  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1451
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1676
     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):  7.21E+003 Pa (54.1 mm Hg)
      Log Koa (Koawin est  ): 1.429
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.16E-010 
           Octanol/air (Koa) model:  6.59E-012 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.5E-008 
           Mackay model           :  3.33E-008 
           Octanol/air (Koa) model:  5.27E-010 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
          Half-Life =   -------
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.41E-008 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  207.9
          Log Koc:  2.318 
    
     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 = 0.813 (BCF = 6.506)
           log Kow used: 1.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.085 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1.71  hours
        Half-Life from Model Lake :      158.2  hours   (6.591 days)
    
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              97.06  percent
        Total biodegradation:        0.02  percent
        Total sludge adsorption:     0.52  percent
        Total to Air:               96.52  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       48.8            1e+005       1000       
       Water     49.9            4.32e+003    1000       
       Soil      1.01            8.64e+003    1000       
       Sediment  0.196           3.89e+004    0          
         Persistence Time: 183 hr
    
    
    
    
                        

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