ChemSpider 2D Image | Cetyl gallate | C23H38O5

Cetyl gallate

  • Molecular FormulaC23H38O5
  • Average mass394.545 Da
  • Monoisotopic mass394.271912 Da
  • ChemSpider ID71073

More details:






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

225-715-7 [EINECS]
3,4,5-Trihydroxybenzoate d'hexadécyle [French] [ACD/IUPAC Name]
5026-65-3 [RN]
Benzoic acid, 3,4,5-trihydroxy-, hexadecyl ester [ACD/Index Name]
Cetyl gallate
Hexadecyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
Hexadecyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
(2S)-2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-4-methyl-pentanoic acid
[5026-65-3]
3,4,5-trihydroxybenzoic acid cetyl ester
More...

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

X1J85N35ZO [DBID]
UNII:X1J85N35ZO [DBID]
UNII-X1J85N35ZO [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 185.1±22.2 °C
Index of Refraction: 1.523
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.51
ACD/LogD (pH 5.5): 8.77
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1409133.13
ACD/LogD (pH 7.4): 8.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1023312.63
Polar Surface Area: 87 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 370.2±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-012  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.001311
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   5.73E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1897
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8328
   Biowin6 (MITI Non-Linear Model):   0.8518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0518
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 21.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  3.32E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5737 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 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    :  3.337E+006
      Log Koc:  6.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.989E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.749  years  
  Kb Half-Life at pH 7:      27.491  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.699 (BCF = 50.02)
       log Kow used: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.03E+011  hours   (8.457E+009 days)
    Half-Life from Model Lake : 2.214E+012  hours   (9.226E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00028         2.32         1000       
   Water     3.14            360          1000       
   Soil      40.2            720          1000       
   Sediment  56.7            3.24e+003    0          
     Persistence Time: 1.63e+003 hr




                    

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