ChemSpider 2D Image | o-Eugenol | C10H12O2

o-Eugenol

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID308425

More details:






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

1U2R BQ CO1 [WLN]
209-444-1 [EINECS]
2-Allyl-6-methoxyphenol [ACD/IUPAC Name]
2-Allyl-6-methoxyphenol [German] [ACD/IUPAC Name]
2-Allyl-6-methoxy-phenol
2-Allyl-6-méthoxyphénol [French] [ACD/IUPAC Name]
2-Methoxy-6-(prop-2-en-1-yl)phenol
579-60-2 [RN]
6-Allyl-2-methoxyphenol
6-Allylguaiacol
More...

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

390828_ALDRICH [DBID]
ghl.PDMitscherleg0.513 [DBID]
NSC406351 [DBID]
ZINC00395516 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1392 (estimated with error: 89) NIST Spectra mainlib_249719, replib_122300
    • Retention Index (Normal Alkane):

      1339 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 579602; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Thanh, L.; Dung, N.X.; Bighetti, A.; Casanova, J.; Leclercq, P.A., Combination of cCapillary GC, GC/MS and 13C-NMR for the Characterization of the Rhizome Oil of Piper betle L. (Piperaceae) from Vietnam, Spectroscopy, 13, 1996, 131-136.) NIST Spectra nist ri
      1412 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 579602; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 103.9±8.1 °C
Index of Refraction: 1.536
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.18
ACD/KOC (pH 5.5): 532.35
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.12
ACD/KOC (pH 7.4): 531.68
Polar Surface Area: 29 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 156.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00234  (Modified Grain method)
    Subcooled liquid VP: 0.00501 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  304.7
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  979.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -5.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4710
   Biowin6 (MITI Non-Linear Model):   0.4843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3866
 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):  0.668 Pa (0.00501 mm Hg)
  Log Koa (Koawin est  ): 8.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-006 
       Octanol/air (Koa) model:  6.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000162 
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  0.00533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9894 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1147
      Log Koc:  3.060 

 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 = 1.403 (BCF = 25.28)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+004  hours   (650 days)
    Half-Life from Model Lake : 1.703E+005  hours   (7095 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           3.37         1000       
   Water     23.8            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.244           3.24e+003    0          
     Persistence Time: 513 hr




                    

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