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


  • Molecular FormulaC7H12Br2
  • Average mass255.978 Da
  • Monoisotopic mass253.930557 Da
  • ChemSpider ID11573262

More details:

Date of deprecation: 12:36, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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


Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.0 g/cm3
Boiling Point: 244.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 46.2±0.0 kJ/mol
Flash Point: 111.4±0.0 °C
Index of Refraction: 1.541
Molar Refractivity: 47.7±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 592.37
ACD/KOC (pH 5.5): 3359.11
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 592.37
ACD/KOC (pH 7.4): 3359.11
Polar Surface Area: 0 Å2
Polarizability: 18.9±0.0 10-24cm3
Surface Tension: 40.1±0.0 dyne/cm
Molar Volume: 151.9±0.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.599
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.351 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]:  6.918E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5333
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2045
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8278
 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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 5.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  4.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6024 E-12 cm3/molecule-sec
      Half-Life =     1.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.363E-009  L/mol-sec
  Kb Half-Life at pH 8: 6.530E+006  years  
  Kb Half-Life at pH 7: 6.530E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.539 (BCF = 346.1)
       log Kow used: 4.21 (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:              64.87  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    33.20  percent
    Total to Air:               31.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            29.8         1000       
   Water     9.43            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  3.63            8.1e+003     0          
     Persistence Time: 878 hr


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