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ChemSpider 2D Image | (6E,10E)-7,11,15-Trimethyl-3-methylene-1,6,10,14-hexadecatetraene | C20H32

(6E,10E)-7,11,15-Trimethyl-3-methylene-1,6,10,14-hexadecatetraene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID4517837
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E,10E)-7,11,15-Trimethyl-3-methylen-1,6,10,14-hexadecatetraen [German] [ACD/IUPAC Name]
(6E,10E)-7,11,15-Trimethyl-3-methylene-1,6,10,14-hexadecatetraene [ACD/IUPAC Name]
(6E,10E)-7,11,15-Triméthyl-3-méthylène-1,6,10,14-hexadécatétraène [French] [ACD/IUPAC Name]
(6E,10E)-7,11,15-trimethyl-3-methylidenehexadeca-1,6,10,14-tetraene
1,6,10,14-Hexadecatetraene, 7,11,15-trimethyl-3-methylene-, (6E,10E)- [ACD/Index Name]
(E,E)-7,11,15-Trimethyl-3-methylene-hexadeca-1,6,10,14-tetraene
3-METHYLENE-7,11,15-TRIMETHYL-1,6,10,14-HEXADECATETRAENE
70901-63-2 [RN]
trans,trans-hexadeca-1,6,10,14-tetraene, 7,11,15-trimethyl-3-methylene-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 357.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.9±0.8 kJ/mol
Flash Point: 164.2±19.9 °C
Index of Refraction: 1.482
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.65
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 284836.44
ACD/KOC (pH 5.5): 279237.59
ACD/LogD (pH 7.4): 7.48
ACD/BCF (pH 7.4): 284836.44
ACD/KOC (pH 7.4): 279237.59
Polar Surface Area: 0 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 328.9±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) =  9.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000774  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.197e-005
       log Kow used: 9.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E+000  atm-m3/mole
   Group Method:   2.28E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.612E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.47  (KowWin est)
  Log Kaw used:  2.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6178
   Biowin2 (Non-Linear Model)     :   0.2972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2492
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0855
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4475
     BioHC Half-Life (days)     :   2.8025

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.103 Pa (0.000774 mm Hg)
  Log Koa (Koawin est  ): 6.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  1.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.000148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.1369 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.639 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   130.399994 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.655 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00168 (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 = 1.426 (BCF = 26.64)
       log Kow used: 9.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.689  hours
    Half-Life from Model Lake :      156.8  hours   (6.535 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0025          0.161        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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