ChemSpider 2D Image | (1S,2S)-1,2-Dibromo-3-methylcyclohexane | C7H12Br2

(1S,2S)-1,2-Dibromo-3-methylcyclohexane

  • Molecular FormulaC7H12Br2
  • Average mass255.978 Da
  • Monoisotopic mass253.930557 Da
  • ChemSpider ID9261491

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,2S)-1,2-Dibrom-3-methylcyclohexan [German] [ACD/IUPAC Name]
(1S,2S)-1,2-Dibromo-3-methylcyclohexane [ACD/IUPAC Name]
(1S,2S)-1,2-Dibromo-3-méthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1,2-dibromo-3-methyl-, (1S,2S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 230.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 99.8±19.6 °C
Index of Refraction: 1.530
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.90
ACD/KOC (pH 5.5): 2379.37
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.90
ACD/KOC (pH 7.4): 2379.37
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 155.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.47
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.728 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:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.831E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.146
      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)    :   0.2410
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2330
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 5.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2342 E-12 cm3/molecule-sec
      Half-Life =     2.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.170E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.877E+005  years  
  Kb Half-Life at pH 7: 1.877E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.483 (BCF = 303.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9.85  hours
    Half-Life from Model Lake :      241.6  hours   (10.07 days)

 Removal In Wastewater Treatment:
    Total removal:              39.08  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    35.27  percent
    Total to Air:                3.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            49           1000       
   Water     12.6            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  4.02            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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