ChemSpider 2D Image | 1,6-Dimethyl-3-octyldecahydronaphthalene | C20H38

1,6-Dimethyl-3-octyldecahydronaphthalene

  • Molecular FormulaC20H38
  • Average mass278.516 Da
  • Monoisotopic mass278.297363 Da
  • ChemSpider ID498120

More details:

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

1,6-Diméthyl-3-octyldécahydronaphtalène [French] [ACD/IUPAC Name]
1,6-Dimethyl-3-octyldecahydronaphthalene [ACD/IUPAC Name]
1,6-Dimethyl-3-octyldecahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, decahydro-1,6-dimethyl-3-octyl- [ACD/Index Name]
1,6-DIMETHYL-3-OCTYL-DECAHYDRONAPHTHALENE
56248-64-7 [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: 354.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.6±0.8 kJ/mol
Flash Point: 160.6±12.3 °C
Index of Refraction: 1.454
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 10.13
ACD/LogD (pH 5.5): 9.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1914491.63
ACD/LogD (pH 7.4): 9.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1914491.63
Polar Surface Area: 0 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 335.0±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) =  8.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000292  (Modified Grain method)
    Subcooled liquid VP: 0.0007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001221
       log Kow used: 8.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4896e-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 :   5.94E+000  atm-m3/mole
   Group Method:   7.05E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.764E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.89  (KowWin est)
  Log Kaw used:  2.385  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7234
   Biowin2 (Non-Linear Model)     :   0.7104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0588
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8255
     BioHC Half-Life (days)     :  66.9178

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0933 Pa (0.0007 mm Hg)
  Log Koa (Koawin est  ): 6.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-005 
       Octanol/air (Koa) model:  7.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  6.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8945 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.061E+005
      Log Koc:  5.783 

 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 = 0.725 (BCF = 5.308)
       log Kow used: 8.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.94 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.703  hours
    Half-Life from Model Lake :      158.5  hours   (6.605 days)

 Removal In Wastewater Treatment:
    Total removal:              94.78  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    89.10  percent
    Total to Air:                4.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           7.57         1000       
   Water     3.75            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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