ChemSpider 2D Image | Foeniculin | C14H18O

Foeniculin

  • Molecular FormulaC14H18O
  • Average mass202.292 Da
  • Monoisotopic mass202.135757 Da
  • ChemSpider ID4475848
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-foeniculin
1-[(3-Methyl-2-buten-1-yl)oxy]-4-[(1E)-1-propen-1-yl]benzene [ACD/IUPAC Name]
1-[(3-Méthyl-2-butén-1-yl)oxy]-4-[(1E)-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
1-[(3-Methyl-2-buten-1-yl)oxy]-4-[(1E)-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
78259-41-3 [RN]
Benzene, 1-[(3-methyl-2-buten-1-yl)oxy]-4-[(1E)-1-propen-1-yl]- [ACD/Index Name]
Foeniculin
FOENICULIN, (E)-
1-(3-Methyl-2-butenoxy)-4-(1-propenyl)benzene
1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QO3391G00A [DBID]
UNII:QO3391G00A [DBID]
UNII-QO3391G00A [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1572 (estimated with error: 68) NIST Spectra mainlib_107125
    • Retention Index (Linear):

      1576 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=> 1C/min=>100C =>5C/min=>250C (10min); CAS no: 78259413; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Guerrini, A.; Sacchetti, G.; Muzzoli, M.; Rueda, G.M.; Medici, A.; Besco, E.; Bruni, R., Composition of the Volatile Fraction of Ocotea bofo Kunth (Lauraceae) Calyces by GC-MS and NMR Fingerprinting and Its Antimicrobial and Antioxidant Activity, J. Agric. Food Chem., 54, 2006, 7778-7788.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 122.8±8.5 °C
Index of Refraction: 1.542
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 985.43
ACD/KOC (pH 5.5): 4835.45
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 985.43
ACD/KOC (pH 7.4): 4835.45
Polar Surface Area: 9 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 213.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00387  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.562
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3474 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 :   8.26E-004  atm-m3/mole
   Group Method:   4.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.595E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -1.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.2813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1991
 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):  0.516 Pa (0.00387 mm Hg)
  Log Koa (Koawin est  ): 6.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-006 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00021 
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.6226 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.2225 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.825001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.552 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.486 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6594
      Log Koc:  3.819 

 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 = 3.299 (BCF = 1992)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.639  hours
    Half-Life from Model Lake :      137.1  hours   (5.714 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    73.15  percent
    Total to Air:               14.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.025           0.404        1000       
   Water     6.58            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  22.6            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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