ChemSpider 2D Image | Isoamyl Gallate | C12H16O5

Isoamyl Gallate

  • Molecular FormulaC12H16O5
  • Average mass240.252 Da
  • Monoisotopic mass240.099777 Da
  • ChemSpider ID68120

More details:

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

219-626-2 [EINECS]
2486-02-4 [RN]
3,4,5-Trihydroxybenzoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
3-Methylbutyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 3-methylbutyl ester [ACD/Index Name]
Isoamyl Gallate
[2486-02-4] [RN]
04/02/2486
3,4,5-trihydroxybenzoic acid isoamyl ester
More...

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

R0N2645G7I [DBID]
04.02.2486 [DBID]
2486-02-04 [DBID]
UNII:R0N2645G7I [DBID]
UNII-R0N2645G7I [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: 450.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 174.3±20.8 °C
Index of Refraction: 1.572
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.29
ACD/KOC (pH 5.5): 722.09
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 50.51
ACD/KOC (pH 7.4): 526.30
Polar Surface Area: 87 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 189.0±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) =  2.70
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  413.4
       log Kow used: 2.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-016  atm-m3/mole
   Group Method:   1.54E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (exp database)
  Log Kaw used:  -14.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1548
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5992
   Biowin6 (MITI Non-Linear Model):   0.6317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7862
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 17.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  3.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0218 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3329
      Log Koc:  3.522 

 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 = 1.456 (BCF = 28.58)
       log Kow used: 2.80 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.893E+012  hours   (2.455E+011 days)
    Half-Life from Model Lake : 6.429E+013  hours   (2.679E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.41e-009       2.7          1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 768 hr

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