ChemSpider 2D Image | 1-Bromo-1-(bromomethyl)cyclohexane | C7H12Br2

1-Bromo-1-(bromomethyl)cyclohexane

  • Molecular FormulaC7H12Br2
  • Average mass255.978 Da
  • Monoisotopic mass253.930557 Da
  • ChemSpider ID491803

More details:

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

1-Brom-1-(brommethyl)cyclohexan [German] [ACD/IUPAC Name]
1-Bromo-1-(bromomethyl)cyclohexane [ACD/IUPAC Name]
1-Bromo-1-(bromométhyl)cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-bromo-1-(bromomethyl)- [ACD/Index Name]
1-Bromo-1-bromomethyl-cyclohexane

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

Density: 1.7±0.1 g/cm3
Boiling Point: 246.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 112.4±19.1 °C
Index of Refraction: 1.535
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 883.77
ACD/KOC (pH 5.5): 4472.90
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 883.77
ACD/KOC (pH 7.4): 4472.90
Polar Surface Area: 0 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 153.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0842  (Modified Grain method)
    Subcooled liquid VP: 0.102 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):  5.218
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.435E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3494
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3598
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6459
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 5.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  4.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  3.54E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7983 E-12 cm3/molecule-sec
      Half-Life =     1.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  781.2
      Log Koc:  2.893 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.231E-006  L/mol-sec
  Kb Half-Life at pH 8:    3524.865  years  
  Kb Half-Life at pH 7: 3.525E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.567 (BCF = 368.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.03  hours
    Half-Life from Model Lake :      156.3  hours   (6.512 days)

 Removal In Wastewater Treatment:
    Total removal:              65.55  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    34.60  percent
    Total to Air:               30.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            37.8         1000       
   Water     9.3             900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 890 hr

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