ChemSpider 2D Image | 5-(Acetoxyacetyl)benzene-1,2,3-triyl triacetate | C16H16O9

5-(Acetoxyacetyl)benzene-1,2,3-triyl triacetate

  • Molecular FormulaC16H16O9
  • Average mass352.293 Da
  • Monoisotopic mass352.079437 Da
  • ChemSpider ID87832

More details:

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

2-(Acetyloxy)-1-[3,4,5-tris(acetyloxy)phenyl]ethanone
285-637-4 [EINECS]
5-(Acetoxyacetyl)benzene-1,2,3-triyl triacetate [ACD/IUPAC Name]
5-(Acetoxyacetyl)benzol-1,2,3-triyl-triacetat [German] [ACD/IUPAC Name]
85117-87-9 [RN]
Ethanone, 2-(acetyloxy)-1-[3,4,5-tris(acetyloxy)phenyl]- [ACD/Index Name]
Triacétate de 5-(2-acétoxyacétyl)benzène-1,2,3-triyle [French] [ACD/IUPAC Name]
2-OXO-2-[3,4,5-TRIS(ACETYLOXY)PHENYL]ETHYL ACETATE
5-(2-acetoxyacetyl)benzene-1,2,3-triyl triacetate
5-[(ACETYLOXY)ACETYL]BENZENE-1,2,3-TRIYL TRIACETATE

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

NSC114896 [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: 500.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 221.2±30.2 °C
Index of Refraction: 1.514
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.49
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.49
Polar Surface Area: 122 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 270.3±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  1561
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.404E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2834
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9590  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2242
   Biowin6 (MITI Non-Linear Model):   0.9764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6484
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.0998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9315 E-12 cm3/molecule-sec
      Half-Life =     5.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838
      Log Koc:  2.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.204E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.736  hours  
  Kb Half-Life at pH 7:       3.640  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.816E+009  hours   (1.59E+008 days)
    Half-Life from Model Lake : 4.163E+010  hours   (1.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.18e-006       133          1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

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