ChemSpider 2D Image | (8)-Gingerol | C19H30O4

(8)-Gingerol

  • Molecular FormulaC19H30O4
  • Average mass322.439 Da
  • Monoisotopic mass322.214417 Da
  • ChemSpider ID4439826

More details:






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

(8)-Gingerol
3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanon [German] [ACD/IUPAC Name]
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone [ACD/IUPAC Name]
5-Hydroxy-1-(4-hydroxy-3-méthoxyphényl)-3-dodécanone [French] [ACD/IUPAC Name]
(5s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
(S)-(+)-[8]-Gingerol
(S)-[8]-Gingerol
(S)-8-Gingerol
23513-08-8 [RN]
More...

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

AIDS228300 [DBID]
AIDS-228300 [DBID]
LB0IJB138K [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 162.6±19.4 °C
Index of Refraction: 1.517
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.32
ACD/KOC (pH 5.5): 2268.56
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.51
ACD/KOC (pH 7.4): 2263.19
Polar Surface Area: 67 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 304.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  20.32
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   3.54E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.371E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1704
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6056
   Biowin6 (MITI Non-Linear Model):   0.6169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0072
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  2.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2142 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1245
      Log Koc:  3.095 

 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 = 1.498 (BCF = 31.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.97E+010  hours   (1.237E+009 days)
    Half-Life from Model Lake :  3.24E+011  hours   (1.35E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       5.27e-005       3.05         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 789 hr




                    

Click to predict properties on the Chemicalize site






Advertisement