ChemSpider 2D Image | (6S,10S,14R)-2,6,10,14-Tetramethylhexadecane | C20H42

(6S,10S,14R)-2,6,10,14-Tetramethylhexadecane

  • Molecular FormulaC20H42
  • Average mass282.547 Da
  • Monoisotopic mass282.328644 Da
  • ChemSpider ID393886
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(6S,10S,14R)-2,6,10,14-Tetramethylhexadecan [German] [ACD/IUPAC Name]
(6S,10S,14R)-2,6,10,14-Tetramethylhexadecane [ACD/IUPAC Name]
(6S,10S,14R)-2,6,10,14-Tétraméthylhexadécane [French] [ACD/IUPAC Name]
Hexadecane, 2,6,10,14-tetramethyl-, (6S,10S,14R)- [ACD/Index Name]
2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE
LI1
UQ5

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

UN1206 [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: 322.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.2±0.8 kJ/mol
Flash Point: 150.2±12.3 °C
Index of Refraction: 1.438
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.65
ACD/LogD (pH 5.5): 9.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2452738.75
ACD/LogD (pH 7.4): 9.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2452738.75
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 360.2±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) =  9.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00333  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.677e-005
       log Kow used: 9.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1254e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E+001  atm-m3/mole
   Group Method:   4.45E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.383E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.87  (KowWin est)
  Log Kaw used:  3.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.2682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1655
   Biowin6 (MITI Non-Linear Model):   0.1653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0449
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7364
     BioHC Half-Life (days)     :  54.5033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.444 Pa (0.00333 mm Hg)
  Log Koa (Koawin est  ): 6.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-006 
       Octanol/air (Koa) model:  4.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000244 
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  3.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0612 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.457E+005
      Log Koc:  5.649 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.87 (estimated)

 Volatilization from Water:
    Henry LC:  90.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.715  hours
    Half-Life from Model Lake :      159.7  hours   (6.653 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.13  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    87.11  percent
    Total to Air:                7.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           9.85         1000       
   Water     1.91            900          1000       
   Soil      27.7            1.8e+003     1000       
   Sediment  70.3            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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