ChemSpider 2D Image | 3,4-Bis(1,3-benzodioxol-5-ylmethyl)-2(5H)-furanone | C20H16O6

3,4-Bis(1,3-benzodioxol-5-ylmethyl)-2(5H)-furanone

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID10025808

More details:

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

2(5H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
3,4-Bis(1,3-benzodioxol-5-ylmethyl)-2(5H)-furanon [German] [ACD/IUPAC Name]
3,4-Bis(1,3-benzodioxol-5-ylmethyl)-2(5H)-furanone [ACD/IUPAC Name]
3,4-Bis(1,3-benzodioxol-5-ylméthyl)-2(5H)-furanone [French] [ACD/IUPAC Name]
137809-97-3 [RN]
2,3-DI(3',4'-METHYLENEDIOXYBENZYL)
2,3-Di(3',4'-methylenedioxybenzyl); -2-buten-4-olide
2,3-Di(3,4-methylenedioxybenzyl)-2-buten-4-olide
2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide
MFCD23103621

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 577.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 256.4±27.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.60
    ACD/KOC (pH 5.5): 1773.00
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.60
    ACD/KOC (pH 7.4): 1773.00
    Polar Surface Area: 63 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 244.5±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  427.3
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.98 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 :   5.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -6.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6355
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2087
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7703
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 8.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  2.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.00196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 588.8755 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.078 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    67.339371 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.506 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (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 = 0.334 (BCF = 2.159)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+005  hours   (8575 days)
    Half-Life from Model Lake : 2.245E+006  hours   (9.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0149          0.211        1000       
   Water     43.3            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 677 hr

    Click to predict properties on the Chemicalize site


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