ChemSpider 2D Image | Pyrogallol triacetate | C12H12O6

Pyrogallol triacetate

  • Molecular FormulaC12H12O6
  • Average mass252.220 Da
  • Monoisotopic mass252.063385 Da
  • ChemSpider ID10228

More details:

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

1,2,3-Benzenetriol, 1,2,3-triacetate
1,2,3-Benzenetriol, triacetate [ACD/Index Name]
1,2,3-TRIACETOXYBENZENE
2,3-bis(acetyloxy)phenyl acetate|PYROGALLOL TRIACETATE
208-374-9 [EINECS]
525-52-0 [RN]
Benzene-1,2,3-triyl triacetate [ACD/IUPAC Name]
Benzol-1,2,3-triyl-triacetat [German] [ACD/IUPAC Name]
MFCD00017220 [MDL number]
Pyrogallol triacetate
More...

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

4TMC1R26A5 [DBID]
AI3-03113 [DBID]
NSC 24068 [DBID]
NSC24068 [DBID]
UNII:4TMC1R26A5 [DBID]
UNII-4TMC1R26A5 [DBID]
ZINC00000869 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 158.7±25.2 °C
Index of Refraction: 1.508
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 105.79
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 105.79
Polar Surface Area: 79 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 202.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000861  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1294
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6123.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1500
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0624  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0189
   Biowin6 (MITI Non-Linear Model):   0.9526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8266
 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):  0.115 Pa (0.000861 mm Hg)
  Log Koa (Koawin est  ): 7.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-005 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000943 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.00147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6498 E-12 cm3/molecule-sec
      Half-Life =     6.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.4
      Log Koc:  2.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.624E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.211  days   
  Kb Half-Life at pH 7:      12.110  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.427 (BCF = 2.672)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.913E+004  hours   (4131 days)
    Half-Life from Model Lake : 1.082E+006  hours   (4.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.192           156          1000       
   Water     29.9            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 635 hr

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