ChemSpider 2D Image | 1,4-Dimethylcyclohexane | C8H16

1,4-Dimethylcyclohexane

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID11039

More details:






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

1,4-Dimethylcyclohexan [German] [ACD/IUPAC Name]
1,4-Dimethylcyclohexane [ACD/IUPAC Name]
1,4-Diméthylcyclohexane [French] [ACD/IUPAC Name]
1,4-dimethylcyclohexane, (Z)-
209-663-2 [EINECS]
589-90-2 [RN]
Cyclohexane, 1,4-dimethyl- [ACD/Index Name]
MFCD00001508 [MDL number]
1,4-dimethyl-cyclohexane
1,4-Dimethylcyclohexane (cis- and trans- mixture)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

110507_ALDRICH [DBID]
417GE5869Y [DBID]
8NUV3O4B1R [DBID]
AI3-28793 [DBID]
NSC 44845 [DBID]
NSC 74156 [DBID]
NSC 74162 [DBID]
NSC44845 [DBID]
NSC74160 [DBID]
NSC74162 [DBID]
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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: 15.6±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):  19.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -36.9 deg C
    BP  (exp database):  119.4 deg C
    VP  (exp database):  2.27E+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 (Exper. database match) =  3.84 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3.84 mg/L (25 deg C)
        Exper. Ref:  SHAW,DG (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9574 mg/L
    Wat Sol (Exper. database match) =  3.84
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  3.84
       Exper. Ref:  SHAW,DG (1989)

 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
   Exper Database: 8.73E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-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:  1.553  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.457
      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):  3.03E+003 Pa (22.7 mm Hg)
  Log Koa (Koawin est  ): 2.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-010 
       Octanol/air (Koa) model:  7.03E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-008 
       Mackay model           :  7.93E-008 
       Octanol/air (Koa) model:  5.62E-009 

 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): 5.75E-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:  0.873 atm-m3/mole  (Henry experimental database)
    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:              99.74  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.47  percent
    Total to Air:               82.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.6            21.7         1000       
   Water     62.3            360          1000       
   Soil      10              720          1000       
   Sediment  8.11            3.24e+003    0          
     Persistence Time: 98.4 hr




                    

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