ChemSpider 2D Image | 1,4-Dioxane-2,3-diyl bis[(4-methylphenyl)acetate] | C22H24O6

1,4-Dioxane-2,3-diyl bis[(4-methylphenyl)acetate]

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID4057366

More details:

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

1,4-Dioxan-2,3-diyl-bis[(4-methylphenyl)acetat] [German] [ACD/IUPAC Name]
1,4-Dioxane-2,3-diyl bis[(4-methylphenyl)acetate] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methyl-, 1,4-dioxane-2,3-diyl ester [ACD/Index Name]
Bis[(4-méthylphényl)acétate] de 1,4-dioxane-2,3-diyle [French] [ACD/IUPAC Name]
[3-[2-(4-methylphenyl)acetyl]oxy-1,4-dioxan-2-yl] 2-(4-methylphenyl)acetate
300835-32-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 224.5±30.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 102.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 927.79
    ACD/KOC (pH 5.5): 4631.27
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 927.79
    ACD/KOC (pH 7.4): 4631.27
    Polar Surface Area: 71 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 313.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.02E-007 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):  8.199
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.7610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3605
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2464
 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):  5.36E-005 Pa (4.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.056 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9448 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.2
      Log Koc:  2.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.619E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.217  days   
  Kb Half-Life at pH 7:      22.169  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.706 (BCF = 50.81)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.316E+009  hours   (1.798E+008 days)
    Half-Life from Model Lake : 4.708E+010  hours   (1.962E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       6.95e-006       3.57         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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