ChemSpider 2D Image | 2,5-cyclohexadiene-1,4-dione, 3-(acetyloxy)-2,5-bis(4-(acetyloxy)phenyl)- | C24H18O8

2,5-cyclohexadiene-1,4-dione, 3-(acetyloxy)-2,5-bis(4-(acetyloxy)phenyl)-

  • Molecular FormulaC24H18O8
  • Average mass434.395 Da
  • Monoisotopic mass434.100159 Da
  • ChemSpider ID133934

More details:

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

3-(Acetyloxy)-2,5-bis(4-(acetyloxy)phenyl)-2,5-cyclohexadiene-1,4-dione
(2-Acetoxy-3,6-dioxo-1,4-cyclohexadien-1,4-diyl)di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
(2-Acetoxy-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)di-4,1-phenylene diacetate [ACD/IUPAC Name]
2,5-cyclohexadiene-1,4-dione, 3-(acetyloxy)-2,5-bis(4-(acetyloxy)phenyl)-
2,5-Cyclohexadiene-1,4-dione, 3-(acetyloxy)-2,5-bis[4-(acetyloxy)phenyl]- [ACD/Index Name]
Diacétate de (2-acétoxy-3,6-dioxo-1,4-cyclohexadiène-1,4-diyl)di-4,1-phénylène [French] [ACD/IUPAC Name]
3-(ACETYLOXY)-2,5-BIS(4-(ACETYLOXY)PHENYL)-2,5-CYCLOHEXADIENE-1,4-DION E
59903-98-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 266.6±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.57
ACD/KOC (pH 5.5): 1372.09
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.57
ACD/KOC (pH 7.4): 1372.09
Polar Surface Area: 113 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 315.0±5.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-009 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):  4.505
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -14.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0769
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7596
   Biowin6 (MITI Non-Linear Model):   0.5095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5078
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 17.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0279 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3682
      Log Koc:  3.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.296E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.867  days   
  Kb Half-Life at pH 7:      18.673  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.660 (BCF = 45.74)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.58E+013  hours   (1.075E+012 days)
    Half-Life from Model Lake : 2.814E+014  hours   (1.173E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.64e-007       3.82         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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