ChemSpider 2D Image | Diketene | C4H4O2

Diketene

  • Molecular FormulaC4H4O2
  • Average mass84.073 Da
  • Monoisotopic mass84.021126 Da
  • ChemSpider ID12140

More details:



Featured data source



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

But-3-en-3-olide
2-Oxetanone, 4-methylene- [ACD/Index Name]
4-Methylen-2-oxetanon [German] [ACD/IUPAC Name]
4-Methylene-2-oxetanone [ACD/IUPAC Name]
4-Méthylène-2-oxêtanone [French] [ACD/IUPAC Name]
4-Methyleneoxetan-2-one
4-methylideneoxetan-2-one
4-Methylidenoxetan-2-on
Diketene
Ketene dimer
More...

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

422363_ALDRICH [DBID]
554200_ALDRICH [DBID]
BRN 0104541 [DBID]
HSDB 2063 [DBID]
nchembio800_comp4 [DBID]
nchembio800-comp4 [DBID]
NSC 93783 [DBID]
NSC93783 [DBID]
UN2521 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      772 (estimated with error: 47) NIST Spectra mainlib_334003, replib_528
    • Retention Index (Linear):

      709.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 674828; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 127.4±0.0 °C at 760 mmHg
Vapour Pressure: 11.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±0.0 kJ/mol
Flash Point: 34.4±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 19.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.42
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.42
Polar Surface Area: 26 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 28.6±5.0 dyne/cm
Molar Volume: 74.2±5.0 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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6.5 deg C
    BP  (exp database):  126.1 deg C
    VP  (exp database):  1.07E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.744e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -1.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8817
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8379
   Biowin6 (MITI Non-Linear Model):   0.9447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7409
 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):  1.43E+003 Pa (10.7 mm Hg)
  Log Koa (Koawin est  ): 1.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-009 
       Octanol/air (Koa) model:  4.03E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-008 
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  3.22E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4811 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.493 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.265
      Log Koc:  0.797 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000607 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.82  hours
    Half-Life from Model Lake :      96.74  hours   (4.031 days)

 Removal In Wastewater Treatment:
    Total removal:              22.34  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               20.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.65            4.13         1000       
   Water     66.9            360          1000       
   Soil      29.3            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 115 hr




                    

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