ChemSpider 2D Image | HEXYL GALLATE | C13H18O5

HEXYL GALLATE

  • Molecular FormulaC13H18O5
  • Average mass254.279 Da
  • Monoisotopic mass254.115417 Da
  • ChemSpider ID8006764

More details:

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

1087-26-9 [RN]
3,4,5-Trihydroxybenzoate d'hexyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, hexyl ester [ACD/Index Name]
Hexyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
HEXYL GALLATE
Hexyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxy-benzoic acid hexyl ester
Hexyl gallate|n-Hexyl 3,4,5-trihydroxybenzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL273804/
MFCD00051936
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 177.0±20.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.71
    ACD/KOC (pH 5.5): 1606.22
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 155.79
    ACD/KOC (pH 7.4): 1181.95
    Polar Surface Area: 87 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 205.1±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) =  3.26
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  167.1
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-016  atm-m3/mole
   Group Method:   1.81E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -14.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2565
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2449  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7560
   Biowin6 (MITI Non-Linear Model):   0.8181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7919
 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):  6.51E-005 Pa (4.88E-007 mm Hg)
  Log Koa (Koawin est  ): 17.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0461 
       Octanol/air (Koa) model:  5.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4432 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7326
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.793E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.225  years  
  Kb Half-Life at pH 7:      12.246  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1.81E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.158E+012  hours   (2.149E+011 days)
    Half-Life from Model Lake : 5.627E+013  hours   (2.345E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       9.84e-009       2.66         1000       
   Water     16.6            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.382           3.24e+003    0          
     Persistence Time: 778 hr

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