ChemSpider 2D Image | Cyclohexanecarbonyl bromide | C7H11BrO

Cyclohexanecarbonyl bromide

  • Molecular FormulaC7H11BrO
  • Average mass191.066 Da
  • Monoisotopic mass189.999313 Da
  • ChemSpider ID9302213

More details:

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

Bromure de cyclohexanecarbonyle [French] [ACD/IUPAC Name]
Cyclohexancarbonylbromid [German] [ACD/IUPAC Name]
Cyclohexanecarbonyl bromide [ACD/Index Name] [ACD/IUPAC Name]
10500-30-8 [RN]
Cyclohexanecarbonylbromide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 206.9±7.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.3±3.0 kJ/mol
    Flash Point: 71.3±4.7 °C
    Index of Refraction: 1.507
    Molar Refractivity: 40.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.34
    ACD/KOC (pH 5.5): 631.43
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.34
    ACD/KOC (pH 7.4): 631.43
    Polar Surface Area: 17 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 134.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.216  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1188
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6847.8 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 :   7.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.571E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -1.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6566
   Biowin2 (Non-Linear Model)     :   0.5733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2548
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 3.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  6.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  5.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3966 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.753 (BCF = 5.662)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00071 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.55  hours
    Half-Life from Model Lake :      143.7  hours   (5.989 days)

 Removal In Wastewater Treatment:
    Total removal:              24.95  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:               23.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.73            19.2         1000       
   Water     42.6            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 174 hr

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