ChemSpider 2D Image | BETA-FARNESENE | C15H24

β-FARNESENE

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID9978

More details:

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

(6E)-7,11-Dimethyl-3-methylen-1,6,10-dodecatrien [German] [ACD/IUPAC Name]
(6E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene [ACD/IUPAC Name]
(6E)-7,11-Diméthyl-3-méthylène-1,6,10-dodécatriène [French] [ACD/IUPAC Name]
1,6,10-dodecatriene, 7,11-dimethyl-3-methylene-
1,6,10-Dodecatriene, 7,11-dimethyl-3-methylene-, (6E)- [ACD/Index Name]
278-628-1 [EINECS]
7,11-Dimethyl-3-methylene-1,6,10-dodecatriene
7,11-dimethyl-3-methylenedodeca-1,6,10-triene
7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
77129-48-7 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 272.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.0±0.8 kJ/mol
Flash Point: 109.7±16.6 °C
Index of Refraction: 1.470
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18289.22
ACD/KOC (pH 5.5): 39126.04
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18289.22
ACD/KOC (pH 7.4): 39126.04
Polar Surface Area: 0 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 253.0±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0349  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.009022
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E+000  atm-m3/mole
   Group Method:   1.47E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  1.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.208
      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)    :   0.3464
   Biowin6 (MITI Non-Linear Model):   0.1981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1867
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4183
     BioHC Half-Life (days)     :   2.6198

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.6 Pa (0.0345 mm Hg)
  Log Koa (Koawin est  ): 5.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  3.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  3.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.8033 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.135 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.400002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.881 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.79E-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 = 4.572 (BCF = 3.733e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.464  hours
    Half-Life from Model Lake :      135.8  hours   (5.66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.85  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.95  percent
    Total to Air:                6.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00402         0.233        1000       
   Water     2.06            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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