ChemSpider 2D Image | 1-(1,5-Dimethylhexyl)-4-(4-methylpentyl)cyclohexane | C20H40

1-(1,5-Dimethylhexyl)-4-(4-methylpentyl)cyclohexane

  • Molecular FormulaC20H40
  • Average mass280.532 Da
  • Monoisotopic mass280.312988 Da
  • ChemSpider ID38039

More details:

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

1-(1,5-Dimethylhexyl)-4-(4-methylpentyl)cyclohexane
1-(6-Methyl-2-heptanyl)-4-(4-methylpentyl)cyclohexan [German] [ACD/IUPAC Name]
1-(6-Methyl-2-heptanyl)-4-(4-methylpentyl)cyclohexane [ACD/IUPAC Name]
1-(6-Méthyl-2-heptanyl)-4-(4-méthylpentyl)cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-(1,5-dimethylhexyl)-4-(4-methylpentyl)- [ACD/Index Name]
1-(1,5-DIMETHYLHEXYL)-4-(4-METHYLPENTYL)CYCLOH*
1-(6-METHYLHEPTAN-2-YL)-4-(4-METHYLPENTYL)CYCLOHEXANE
56009-20-2 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 346.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.7±0.8 kJ/mol
Flash Point: 159.0±12.3 °C
Index of Refraction: 1.448
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 10.19
ACD/LogD (pH 5.5): 8.68
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1260364.88
ACD/LogD (pH 7.4): 8.68
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1260364.88
Polar Surface Area: 0 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 345.5±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) =  9.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.483e-005
       log Kow used: 9.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5206e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E+001  atm-m3/mole
   Group Method:   6.14E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.68  (KowWin est)
  Log Kaw used:  2.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6140
   Biowin2 (Non-Linear Model)     :   0.2739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1279
   Biowin6 (MITI Non-Linear Model):   0.0751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3045
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6862
     BioHC Half-Life (days)     :  48.5542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 6.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8945 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.649E+005
      Log Koc:  5.667 

 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 = 1.134 (BCF = 13.6)
       log Kow used: 9.68 (estimated)

 Volatilization from Water:
    Henry LC:  13.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.709  hours
    Half-Life from Model Lake :      159.1  hours   (6.629 days)

 Removal In Wastewater Treatment:
    Total removal:              94.33  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.60  percent
    Total to Air:                1.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           8.59         1000       
   Water     1.9             900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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