ChemSpider 2D Image | 2-dehydropantolactone | C6H8O3

2-dehydropantolactone

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID38

More details:






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

13031-04-4 [RN]
2,3-Furandione, dihydro-4,4-dimethyl- [ACD/Index Name]
235-891-7 [EINECS]
2-dehydropantolactone
4,4-Dimethyldihydro-2,3-furandion [German] [ACD/IUPAC Name]
4,4-Dimethyldihydro-2,3-furandione [ACD/IUPAC Name]
4,4-Diméthyldihydro-2,3-furanedione [French] [ACD/IUPAC Name]
4,4-Dimethyldihydrofuran-2,3-dione
DIHYDRO-4,4-DIMETHYL-2,3-FURANDIONE
13118-09-7 [RN]
More...

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

MFCD00012331 [DBID]
305847_ALDRICH [DBID]
C01125 [DBID]
CCRIS 4693 [DBID]
CHEBI:18395 [DBID]
ZINC03869222 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 260.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 122.8±15.4 °C
Index of Refraction: 1.446
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.27
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.27
Polar Surface Area: 43 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 111.2±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0179  (Modified Grain method)
    Subcooled liquid VP: 0.0222 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):  3.16e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -4.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6768
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7629
   Biowin6 (MITI Non-Linear Model):   0.8751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3945
 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):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 5.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  3.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  3.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7908 E-12 cm3/molecule-sec
      Half-Life =     2.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.349
      Log Koc:  0.371 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1224  hours   (51 days)
    Half-Life from Model Lake : 1.345E+004  hours   (560.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.25            53.6         1000       
   Water     43.4            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 396 hr




                    

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