ChemSpider 2D Image | 1,3-dimethylcyclohexane | C8H16

1,3-dimethylcyclohexane

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID11076

More details:






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

1,3-Dimethylcyclohexan [German] [ACD/IUPAC Name]
1,3-dimethylcyclohexane [ACD/IUPAC Name]
1,3-Diméthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1,3-dimethyl- [ACD/Index Name]
1,3-Dimethyl cyclohexane
209-707-0 [EINECS]
2207-03-6 [RN]
591-21-9 [RN]
638-04-0 [RN]
Cyclohexane, cis-1,3-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

118389_ALDRICH [DBID]
NSC 74159 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 125.9±7.0 °C at 760 mmHg
Vapour Pressure: 14.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.9±0.8 kJ/mol
Flash Point: 9.4±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 986.50
ACD/KOC (pH 5.5): 4839.21
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 986.50
ACD/KOC (pH 7.4): 4839.21
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 146.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90.1 deg C
    BP  (exp database):  124.5 deg C
    VP  (exp database):  1.76E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.67
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-001  atm-m3/mole
   Group Method:   5.60E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  1.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4829
   Biowin6 (MITI Non-Linear Model):   0.5030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2758
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7055
     BioHC Half-Life (days)     :   5.0759

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.35E+003 Pa (17.6 mm Hg)
  Log Koa (Koawin est  ): 2.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-009 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-008 
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8568 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-008 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.388 (BCF = 244.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.45 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.50  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.52  percent
    Total to Air:               81.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.9            21.7         1000       
   Water     57.6            360          1000       
   Soil      17              720          1000       
   Sediment  7.5             3.24e+003    0          
     Persistence Time: 106 hr




                    

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