ChemSpider 2D Image | 6-(Acetoxymethyl)benzene-1,2,4-triyl triacetate | C15H16O8

6-(Acetoxymethyl)benzene-1,2,4-triyl triacetate

  • Molecular FormulaC15H16O8
  • Average mass324.283 Da
  • Monoisotopic mass324.084503 Da
  • ChemSpider ID509865

More details:






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

1,2,4-Benzenetriol, 6-[(acetyloxy)methyl]-, triacetate [ACD/Index Name]
6-(Acetoxymethyl)benzene-1,2,4-triyl triacetate [ACD/IUPAC Name]
6-(Acetoxymethyl)benzol-1,2,4-triyl-triacetat [German] [ACD/IUPAC Name]
Triacétate de 6-(acétoxyméthyl)benzène-1,2,4-triyle [French] [ACD/IUPAC Name]
2,4-Bis(acetyloxy)-6-[(acetyloxy)methyl]phenyl acetate
5831-39-0 [RN]
Benzyl alcohol, 2,3,5-trihydroxy-, tetraacetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 171.3±27.9 °C
Index of Refraction: 1.509
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.13
ACD/KOC (pH 5.5): 95.98
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.13
ACD/KOC (pH 7.4): 95.98
Polar Surface Area: 105 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 255.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.7E-005 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):  418.1
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2567.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -8.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2899
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0434  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2957  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0847
   Biowin6 (MITI Non-Linear Model):   0.9586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0070
 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):  0.0036 Pa (2.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.00863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0292 
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4483 E-12 cm3/molecule-sec
      Half-Life =     1.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4861
      Log Koc:  3.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.416E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.593  hours  
  Kb Half-Life at pH 7:       5.664  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.495 (BCF = 3.122)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.269E+007  hours   (1.779E+006 days)
    Half-Life from Model Lake : 4.657E+008  hours   (1.94E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000529        47.1         1000       
   Water     28.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 658 hr




                    

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