ChemSpider 2D Image | Isopropylgallate | C10H12O5

Isopropylgallate

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID63990

More details:






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

1138-60-9 [RN]
214-515-5 [EINECS]
3,4,5-Trihydroxybenzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
Isopropyl gallate
Isopropyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
Isopropylgallate
MFCD00016424 [MDL number]
[1138-60-9] [RN]
More...

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

5O3N4U82G7 [DBID]
BIM-0011224.P001 [DBID]
CBMicro_011249 [DBID]
NSC133457 [DBID]
UNII:5O3N4U82G7 [DBID]
UNII-5O3N4U82G7 [DBID]
ZINC00407934 [DBID]
  • Miscellaneous
    • Compound Source:

      Semisynthesis Susan Richardson [Structure found on ChemSpider, confirmed from name-to-structure]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 439.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 177.4±20.8 °C
Index of Refraction: 1.593
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.21
ACD/KOC (pH 5.5): 288.34
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.22
ACD/KOC (pH 7.4): 228.49
Polar Surface Area: 87 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 156.0±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) =  1.72
    Log Kow (Exper. database match) =  1.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-007  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  6962
       log Kow used: 1.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-017  atm-m3/mole
   Group Method:   1.07E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (exp database)
  Log Kaw used:  -14.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1681
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0396  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5838
   Biowin6 (MITI Non-Linear Model):   0.6202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7342
 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):  0.000953 Pa (7.15E-006 mm Hg)
  Log Koa (Koawin est  ): 16.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  3.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1537 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978.7
      Log Koc:  2.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.589E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.383  years  
  Kb Half-Life at pH 7:      13.826  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.486 (BCF = 3.061)
       log Kow used: 1.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.971E+012  hours   (3.321E+011 days)
    Half-Life from Model Lake : 8.695E+013  hours   (3.623E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.52e-009       1.52         1000       
   Water     28.6            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 656 hr




                    

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