ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-ylmethylene)-2-butyl-2-methyl-1,3-dioxane-4,6-dione | C17H18O6

5-(1,3-Benzodioxol-5-ylmethylene)-2-butyl-2-methyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID1397896

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Dioxane-4,6-dione, 5-(1,3-benzodioxol-5-ylmethylene)-2-butyl-2-methyl- [ACD/Index Name]
5-(1,3-Benzodioxol-5-ylmethylen)-2-butyl-2-methyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-ylmethylene)-2-butyl-2-methyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-ylméthylène)-2-butyl-2-méthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
403670-32-6 [RN]
5-(1,3-benzodioxol-5-ylmethylidene)-2-butyl-2-methyl-1,3-dioxane-4,6-dione
5-(benzo[d][1,3]dioxol-5-ylmethylene)-2-butyl-2-methyl-1,3-dioxane-4,6-dione
WIOLXOCUYOUAPU-UHFFFAOYSA-N

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

AM-879/14887073 [DBID]
ZINC02120884 [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: 549.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 245.0±30.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.33
    ACD/KOC (pH 5.5): 591.46
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.33
    ACD/KOC (pH 7.4): 591.46
    Polar Surface Area: 71 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 249.5±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 7.39E-008 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):  0.01056
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1741
   Biowin2 (Non-Linear Model)     :   0.4773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7167
   Biowin6 (MITI Non-Linear Model):   0.5227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4820
 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):  9.85E-006 Pa (7.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1189 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.93
      Log Koc:  1.111 

 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 = 4.672 (BCF = 4.697e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.799E+005  hours   (1.583E+004 days)
    Half-Life from Model Lake : 4.144E+006  hours   (1.727E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.035           1.02         1000       
   Water     4.13            360          1000       
   Soil      30.8            720          1000       
   Sediment  65              3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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