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ChemSpider 2D Image | 2-Butyl-3-hexyldecahydronaphthalene | C20H38

2-Butyl-3-hexyldecahydronaphthalene

  • Molecular FormulaC20H38
  • Average mass278.516 Da
  • Monoisotopic mass278.297363 Da
  • ChemSpider ID238647

More details:

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

2-Butyl-3-hexyldécahydronaphtalène [French] [ACD/IUPAC Name]
2-Butyl-3-hexyldecahydronaphthalene [ACD/IUPAC Name]
2-Butyl-3-hexyldecahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 2-butyl-3-hexyldecahydro- [ACD/Index Name]
2-BUTYL-3-HEXYL-DECAHYDRONAPHTHALENE
66455-55-8 [RN]
6723-15-5 [RN]
Decahydro-2-butyl-3-hexylnaphthalene

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

NSC114851 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 359.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.1±0.8 kJ/mol
Flash Point: 162.9±12.3 °C
Index of Refraction: 1.457
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 10.17
ACD/LogD (pH 5.5): 8.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1393697.00
ACD/LogD (pH 7.4): 8.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1393697.00
Polar Surface Area: 0 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 332.6±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) =  8.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000225  (Modified Grain method)
    Subcooled liquid VP: 0.000582 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):  0.0001057
       log Kow used: 8.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4289e-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:   5.87E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.801E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.96  (KowWin est)
  Log Kaw used:  2.385  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3129
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0504
     BioHC Half-Life (days)     : 112.2991

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0776 Pa (0.000582 mm Hg)
  Log Koa (Koawin est  ): 6.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  9.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  7.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0291 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.231E+005
      Log Koc:  5.859 

 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 = 0.624 (BCF = 4.21)
       log Kow used: 8.96 (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:              94.68  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.66  percent
    Total to Air:                4.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           7.54         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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