ChemSpider 2D Image | Farnesyl methyl ether | C16H28O

Farnesyl methyl ether

  • Molecular FormulaC16H28O
  • Average mass236.393 Da
  • Monoisotopic mass236.214020 Da
  • ChemSpider ID77396

More details:

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

15130-76-4 [RN]
1-Methoxy-3,7,11-trimethyl-2,6,10-dodecatrien [German] [ACD/IUPAC Name]
1-Methoxy-3,7,11-trimethyl-2,6,10-dodecatriene [ACD/IUPAC Name]
1-Méthoxy-3,7,11-triméthyl-2,6,10-dodécatriène [French] [ACD/IUPAC Name]
1-methoxy-3,7,11-trimethyldodeca-2,6,10-triene
2,6,10-Dodecatriene, 1-methoxy-3,7,11-trimethyl- [ACD/Index Name]
239-193-3 [EINECS]
Farnesyl methyl ether
Methyl 3,7,11-trimethyldodeca-2,6,10-trien-1-yl ether
2,6,10-Dodecatriene, 1-methoxy-3,7,11-trimethyl- (9CI)

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

AI3-27216 [DBID]
NSC 127926 [DBID]
NSC127926 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 310.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 128.4±9.6 °C
Index of Refraction: 1.468
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8038.10
ACD/KOC (pH 5.5): 21721.97
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8038.10
ACD/KOC (pH 7.4): 21721.97
Polar Surface Area: 9 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 279.3±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00465  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08447
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6206 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-002  atm-m3/mole
   Group Method:   2.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  0.319  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2876
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2780
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0904
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.62 Pa (0.00465 mm Hg)
  Log Koa (Koawin est  ): 6.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-006 
       Octanol/air (Koa) model:  3.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  2.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.3663 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.275 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4402
      Log Koc:  3.644 

 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 = 4.279 (BCF = 1.9e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.946  hours
    Half-Life from Model Lake :      150.1  hours   (6.256 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.11  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00381         0.174        1000       
   Water     2.59            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  63.1            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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