ChemSpider 2D Image | 5-(Tetrahydrofuran-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione | C10H12O5

5-(Tetrahydrofuran-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID2054270

More details:

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

1,3-Dioxane-4,6-dione, 5-(dihydro-2(3H)-furanylidene)-2,2-dimethyl- [ACD/Index Name]
145122-43-6 [RN]
5-(Dihydro-2(3H)-furanyliden)-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-(Dihydro-2(3H)-furanylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-(Dihydro-2(3H)-furanylidène)-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
5-(Tetrahydrofuran-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
[145122-43-6] [RN]
1,3-Dioxane-4,6-dione,5-(dihydro-2(3H)-furanylidene)-2,2-dimethyl-
2,2-Dimethyl(2-tetrahydrofurylidene)-1,3-dioxane-4,6-dione
2,2-Dimethyl(2-tetrahydro-furylidene)-1,3-dioxane-4,6-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 395.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 180.0±27.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.16
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.16
    Polar Surface Area: 62 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 162.6±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-005 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):  1.174
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38563 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 :   6.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.847E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -6.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4636
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8974
   Biowin6 (MITI Non-Linear Model):   0.9115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0691
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  0.166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6457 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0415 (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 = 3.365 (BCF = 2316)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+005  hours   (5143 days)
    Half-Life from Model Lake : 1.347E+006  hours   (5.611E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0683          3.26         1000       
   Water     12.2            360          1000       
   Soil      62.8            720          1000       
   Sediment  25              3.24e+003    0          
     Persistence Time: 854 hr

    Click to predict properties on the Chemicalize site


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