ChemSpider 2D Image | 3,7,11,15-Tetramethyl-1,2-hexadecadiene | C20H38

3,7,11,15-Tetramethyl-1,2-hexadecadiene

  • Molecular FormulaC20H38
  • Average mass278.516 Da
  • Monoisotopic mass278.297363 Da
  • ChemSpider ID85043

More details:

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

1,2-Hexadecadiene, 3,7,11,15-tetramethyl- [ACD/Index Name]
3,7,11,15-Tetramethyl-1,2-hexadecadien [German] [ACD/IUPAC Name]
3,7,11,15-Tetramethyl-1,2-hexadecadiene [ACD/IUPAC Name]
3,7,11,15-Tétraméthyl-1,2-hexadécadiène [French] [ACD/IUPAC Name]
1,2-Hexadecadiene,3,7,11,15-tetramethyl-
2437-92-5 [RN]
25030-04-0 [RN]
3,7,11,15-TETRAMETHYLHEXADECA-1,2-DIENE
Phytadiene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 348.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.9±0.8 kJ/mol
Flash Point: 162.0±13.6 °C
Index of Refraction: 1.445
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.94
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1011816.31
ACD/LogD (pH 7.4): 8.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1011816.31
Polar Surface Area: 0 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 353.3±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) =  9.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00253  (Modified Grain method)
    Subcooled liquid VP: 0.00261 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):  2.214e-005
       log Kow used: 9.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.188E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.76  (KowWin est)
  Log Kaw used:  2.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6149
   Biowin2 (Non-Linear Model)     :   0.2796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1907
   Biowin6 (MITI Non-Linear Model):   0.1425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4626
     BioHC Half-Life (days)     :  29.0164

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.348 Pa (0.00261 mm Hg)
  Log Koa (Koawin est  ): 7.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-006 
       Octanol/air (Koa) model:  3.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000311 
       Mackay model           :  0.000689 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5146 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+005
      Log Koc:  5.273 

 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: 9.76 (estimated)

 Volatilization from Water:
    Henry LC:  10.6 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:              94.23  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.15  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0454          3.04         1000       
   Water     1.9             900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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