ChemSpider 2D Image | bis(2H-1,3-benzodioxol-5-yl)ethane-1,2-dione | C16H10O6

bis(2H-1,3-benzodioxol-5-yl)ethane-1,2-dione

  • Molecular FormulaC16H10O6
  • Average mass298.247 Da
  • Monoisotopic mass298.047729 Da
  • ChemSpider ID196830

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

1,2-Bis(1,3-benzodioxol-5-yl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Bis(1,3-benzodioxol-5-yl)-1,2-ethanedione [ACD/IUPAC Name]
1,2-Bis(1,3-benzodioxol-5-yl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-BIS-BENZO(1,3)DIOXOL-5-YL-ETHANE-1,2-DIONE
1,2-Bis-benzo[1,3]dioxol-5-yl-ethane-1,2-dione
1,2-Ethanedione, 1,2-bis(1,3-benzodioxol-5-yl)- [ACD/Index Name]
4720-66-5 [RN]
bis(2H-1,3-benzodioxol-5-yl)ethane-1,2-dione
MFCD01250244 [MDL number]
1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3995/0170266 [DBID]
BAS 07712877 [DBID]
NSC16718 [DBID]
ZINC01747290 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 516.6±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: 233.1±30.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.11
    ACD/KOC (pH 5.5): 298.26
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.11
    ACD/KOC (pH 7.4): 298.26
    Polar Surface Area: 71 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 202.7±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  333.3
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.016 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.216E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -10.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1747
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3009
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0693
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6913 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.721 (BCF = 5.264)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.69E+009  hours   (1.538E+008 days)
    Half-Life from Model Lake : 4.026E+010  hours   (1.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.48e-006       1.02         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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