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

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]
375-13-3 [RN]
Heptafluorobutyryl bromide
Heptafluorobutyryl bromide 97%
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

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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