ChemSpider 2D Image | Octyl gallate | C15H22O5

Octyl gallate

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID55194

More details:

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

1034-01-1 [RN]
3,4,5-Trihydroxybenzoate d'octyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, octyl ester [ACD/Index Name]
n-octyl gallate
Octyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
Octyl gallate [Wiki]
Octyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
213-853-0 [EINECS]
3,4,5-Trihydroxybenzoic acid octyl ester

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

48700_FLUKA [DBID]
AIDS228082 [DBID]
AIDS-228082 [DBID]
BRN 2132305 [DBID]
NSC 97419 [DBID]
NSC97419 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 177.1±20.8 °C
Index of Refraction: 1.552
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1349.56
ACD/KOC (pH 5.5): 6047.91
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 984.58
ACD/KOC (pH 7.4): 4412.31
Polar Surface Area: 87 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 238.2±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) =  4.25
    Log Kow (Exper. database match) =  3.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    MP  (exp database):  101-104 deg C
    Subcooled liquid VP: 1.07E-007 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):  44.23
       log Kow used: 3.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  36 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9608 mg/L
    Wat Sol (Exper. database match) =  36.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-016  atm-m3/mole
   Group Method:   3.62E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (exp database)
  Log Kaw used:  -13.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2432
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1829  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7714
   Biowin6 (MITI Non-Linear Model):   0.8253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8439
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 17.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  9.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2693 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.492E+004
      Log Koc:  4.397 

 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 = 2.118 (BCF = 131.3)
       log Kow used: 3.66 (expkow database)

 Volatilization from Water:
    Henry LC:  3.62E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.718E+012  hours   (1.132E+011 days)
    Half-Life from Model Lake : 2.965E+013  hours   (1.235E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.56e-008       2.58         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.987           3.24e+003    0          
     Persistence Time: 788 hr


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