ChemSpider 2D Image | 4,8,12-trimethyltrideca 1,3,7,11-tetraene | C16H26

4,8,12-trimethyltrideca 1,3,7,11-tetraene

  • Molecular FormulaC16H26
  • Average mass218.378 Da
  • Monoisotopic mass218.203445 Da
  • ChemSpider ID4947255
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraen [German] [ACD/IUPAC Name]
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene [ACD/IUPAC Name]
(3E,7E)-4,8,12-Triméthyl-1,3,7,11-tridécatétraène [French] [ACD/IUPAC Name]
(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene
(e,e)-4,8,12-trimethyl-1,3,7,11-tridecatetraene
1,3,7,11-Tridecatetraene, 4,8,12-trimethyl-, (3E,7E)- [ACD/Index Name]
4,8,12-trimethyltrideca 1,3,7,11-tetraene
62235-06-7 [RN]
(3E,7E)-4,8,12-trimethyltrideca 1,3,7,11-tetraene
(E,E)-4,8,12-Trimethyltrideca-1,3,7,11-tetraene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 293.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.1±0.8 kJ/mol
Flash Point: 122.7±16.6 °C
Index of Refraction: 1.476
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27142.78
ACD/KOC (pH 5.5): 51903.27
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27142.78
ACD/KOC (pH 7.4): 51903.27
Polar Surface Area: 0 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 268.0±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003387
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E+000  atm-m3/mole
   Group Method:   2.45E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.993E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  2.157  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.4769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.1404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1806
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3280
     BioHC Half-Life (days)     :   2.1282

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 5.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  6.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  5.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.9393 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.996 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   118.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.985 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.386E+004
      Log Koc:  4.642 

 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 = 4.007 (BCF = 1.016e+004)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.512  hours
    Half-Life from Model Lake :      140.4  hours   (5.85 days)

 Removal In Wastewater Treatment:
    Total removal:              94.62  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.72  percent
    Total to Air:                4.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00293         0.18         1000       
   Water     1.96            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.03e+003 hr




                    

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