ChemSpider 2D Image | 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone | C23H38O4

5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone

  • Molecular FormulaC23H38O4
  • Average mass378.545 Da
  • Monoisotopic mass378.277008 Da
  • ChemSpider ID4476442

More details:

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

3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanon [German] [ACD/IUPAC Name]
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone [ACD/IUPAC Name]
5-Hydroxy-1-(4-hydroxy-3-méthoxyphényl)-3-hexadécanone [French] [ACD/IUPAC Name]
[12]-Gingerol
104264-55-3 [RN]
12-Gingerol
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 522.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 170.1±20.8 °C
Index of Refraction: 1.509
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23129.02
ACD/KOC (pH 5.5): 46285.54
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 23074.26
ACD/KOC (pH 7.4): 46175.95
Polar Surface Area: 67 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 370.8±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.98E-010 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):  0.1957
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-014  atm-m3/mole
   Group Method:   1.41E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -11.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1437
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6364
   Biowin6 (MITI Non-Linear Model):   0.6399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0968
 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):  6.64E-008 Pa (4.98E-010 mm Hg)
  Log Koa (Koawin est  ): 17.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.2 
       Octanol/air (Koa) model:  7.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8664 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.441E+004
      Log Koc:  4.159 

 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 = 2.011 (BCF = 102.5)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.079E+009  hours   (3.366E+008 days)
    Half-Life from Model Lake : 8.814E+010  hours   (3.672E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00152         2.86         1000       
   Water     4.67            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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