ChemSpider 2D Image | (1R,3S)-1-Bromo-3-methylcyclohexane | C7H13Br

(1R,3S)-1-Bromo-3-methylcyclohexane

  • Molecular FormulaC7H13Br
  • Average mass177.082 Da
  • Monoisotopic mass176.020050 Da
  • ChemSpider ID10310222

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-1-Brom-3-methylcyclohexan [German] [ACD/IUPAC Name]
(1R,3S)-1-Bromo-3-methylcyclohexane [ACD/IUPAC Name]
(1R,3S)-1-Bromo-3-méthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-bromo-3-methyl-, (1R,3S)- [ACD/Index Name]
28046-88-0 [RN]

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

Density: 1.3±0.0 g/cm3
Boiling Point: 181.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 40.0±0.0 kJ/mol
Flash Point: 65.5±0.0 °C
Index of Refraction: 1.482
Molar Refractivity: 40.2±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.77
ACD/KOC (pH 5.5): 2452.75
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.77
ACD/KOC (pH 7.4): 2452.75
Polar Surface Area: 0 Å2
Polarizability: 15.9±0.0 10-24cm3
Surface Tension: 30.0±0.0 dyne/cm
Molar Volume: 140.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  181 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.56
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-002  atm-m3/mole
   Group Method:   6.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -0.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3863
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7144
 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):  153 Pa (1.15 mm Hg)
  Log Koa (Koawin est  ): 3.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  2.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-007 
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  1.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8071 E-12 cm3/molecule-sec
      Half-Life =     1.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.528E-012  L/mol-sec
  Kb Half-Life at pH 8: 3.365E+009  years  
  Kb Half-Life at pH 7: 3.365E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.275 (BCF = 188.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.00614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.485  hours
    Half-Life from Model Lake :      127.8  hours   (5.324 days)

 Removal In Wastewater Treatment:
    Total removal:              75.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    16.88  percent
    Total to Air:               58.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.4             32.9         1000       
   Water     18.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  1.73            3.24e+003    0          
     Persistence Time: 340 hr

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