ChemSpider 2D Image | Isobutyl Gallate | C11H14O5

Isobutyl Gallate

  • Molecular FormulaC11H14O5
  • Average mass226.226 Da
  • Monoisotopic mass226.084122 Da
  • ChemSpider ID69873

More details:

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

223-363-9 [EINECS]
2-Methylpropyl 3,4,5-trihydroxybenzoate
3,4,5-Trihydroxybenzoate d'isobutyle [French] [ACD/IUPAC Name]
3856-05-1 [RN]
Benzoic acid, 3,4,5-trihydroxy-, 2-methylpropyl ester [ACD/Index Name]
Gallic acid iso-butyl ester
Isobutyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
Isobutyl Gallate
Isobutyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
QR BQ CQ EVO1Y1&1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01.05.3856 [DBID]
3856-05-01 [DBID]
NSC 147482 [DBID]
NSC147482 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 175.4±20.8 °C
Index of Refraction: 1.581
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.42
ACD/KOC (pH 5.5): 490.90
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 28.71
ACD/KOC (pH 7.4): 348.64
Polar Surface Area: 87 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 172.5±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) =  2.21
    Log Kow (Exper. database match) =  2.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-006 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):  961.1
       log Kow used: 2.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  936.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-017  atm-m3/mole
   Group Method:   1.09E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (exp database)
  Log Kaw used:  -14.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1615
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0086  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5915
   Biowin6 (MITI Non-Linear Model):   0.6260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7602
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 16.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  1.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6087 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1805
      Log Koc:  3.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.152E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.906  years  
  Kb Half-Life at pH 7:      19.063  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.079E+012  hours   (3.366E+011 days)
    Half-Life from Model Lake : 8.814E+013  hours   (3.672E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.54e-009       2.74         1000       
   Water     18.9            360          1000       
   Soil      81              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 750 hr

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