ChemSpider 2D Image | [6]-Shogaol | C17H24O3

[6]-Shogaol

  • Molecular FormulaC17H24O3
  • Average mass276.371 Da
  • Monoisotopic mass276.172546 Da
  • ChemSpider ID10679

More details:

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

[6]-Shogaol
1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-on [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one [ACD/IUPAC Name]
1-(4-Hydroxy-3-méthoxyphényl)-4-décén-3-one [French] [ACD/IUPAC Name]
1-(4-HYDROXY-3-METHOXYPHENYL)DEC-4-EN-3-ONE
4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
Shogaol [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 427.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 150.3±19.4 °C
Index of Refraction: 1.522
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 836.01
ACD/KOC (pH 5.5): 4298.50
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 834.00
ACD/KOC (pH 7.4): 4288.17
Polar Surface Area: 47 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 267.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 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):  3.378
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-011  atm-m3/mole
   Group Method:   1.90E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0336
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.4184
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3106 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.1506 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.306 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.221 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7471
      Log Koc:  3.873 

 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 = 2.633 (BCF = 429.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.123E+006  hours   (2.135E+005 days)
    Half-Life from Model Lake : 5.589E+007  hours   (2.329E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00392         2.48         1000       
   Water     15.3            360          1000       
   Soil      80.7            720          1000       
   Sediment  4.01            3.24e+003    0          
     Persistence Time: 804 hr

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