ChemSpider 2D Image | (E,E)-alpha-Farnesene | C15H24


  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4444849
  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraen [German] [ACD/IUPAC Name]
(3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene [ACD/IUPAC Name]
(3E,6E)-3,7,11-Triméthyl-1,3,6,10-dodécatétraène [French] [ACD/IUPAC Name]
1,3,6,10-dodecatetraene, 3,7,11-trimethyl-
1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)- [ACD/Index Name]

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

73492_FLUKA [DBID]
C09665 [DBID]
C09666 [DBID]
nchembio.2007.29-comp10 [DBID]
nchembio.2007.29-comp7 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 279.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.8±0.8 kJ/mol
Flash Point: 113.2±16.6 °C
Index of Refraction: 1.476
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8768.76
ACD/KOC (pH 5.5): 23117.72
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8768.76
ACD/KOC (pH 7.4): 23117.72
Polar Surface Area: 0 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 251.5±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.025  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  125 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01053
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E+000  atm-m3/mole
   Group Method:   1.02E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.384E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  2.033  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1546
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2616
     BioHC Half-Life (days)     :   1.8265

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.33 Pa (0.025 mm Hg)
  Log Koa (Koawin est  ): 5.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  2.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-005 
       Mackay model           :  7.2E-005 
       Octanol/air (Koa) model:  2.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.5756 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.098 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   104.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.868 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.378E+004
      Log Koc:  4.376 

 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 = 4.680 (BCF = 4.783e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.467  hours
    Half-Life from Model Lake :      135.9  hours   (5.661 days)

 Removal In Wastewater Treatment:
    Total removal:              94.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.76  percent
    Total to Air:                5.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00347         0.199        1000       
   Water     2.08            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.91e+003 hr


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