ChemSpider 2D Image | (+)-[6]-Gingerol | C17H26O4

(+)-[6]-Gingerol

  • Molecular FormulaC17H26O4
  • Average mass294.386 Da
  • Monoisotopic mass294.183105 Da
  • ChemSpider ID391126
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-[6]-Gingerol
(+)-Gingerol
(5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanon [German] [ACD/IUPAC Name]
(5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone [ACD/IUPAC Name]
(5S)-5-Hydroxy-1-(4-hydroxy-3-méthoxyphényl)-3-décanone [French] [ACD/IUPAC Name]
(5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
(S)-(+)-[6]Gingerol
(S)-[6]Gingerol
(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone
[6]-Gingerol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000072 [DBID]
Bio1_000561 [DBID]
Bio1_001050 [DBID]
Bio2_000067 [DBID]
Bio2_000547 [DBID]
C10462 [DBID]
CBiol_001786 [DBID]
KBio2_000067 [DBID]
KBio2_002635 [DBID]
KBio2_005203 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 159.0±19.4 °C
Index of Refraction: 1.523
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.41
ACD/KOC (pH 5.5): 881.64
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.19
ACD/KOC (pH 7.4): 879.55
Polar Surface Area: 67 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 271.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 6.09E-008 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):  204.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-015  atm-m3/mole
   Group Method:   1.77E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.877E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1838
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5903
   Biowin6 (MITI Non-Linear Model):   0.6053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0592
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.12E-006 Pa (6.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3881 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366
      Log Koc:  2.564 

 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 = 0.742 (BCF = 5.521)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.675E+010  hours   (2.365E+009 days)
    Half-Life from Model Lake : 6.191E+011  hours   (2.58E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       5.53e-006       3.15         1000       
   Water     17.7            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 765 hr




                    

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