ChemSpider 2D Image | Diketene acetone adduct | C7H10O3

Diketene acetone adduct

  • Molecular FormulaC7H10O3
  • Average mass142.152 Da
  • Monoisotopic mass142.062988 Da
  • ChemSpider ID71687

More details:

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

2,2,6-Trimethyl-4H-1,3-dioxin-4-on [German] [ACD/IUPAC Name]
2,2,6-Trimethyl-4H-1,3-dioxin-4-one [ACD/IUPAC Name]
2,2,6-Triméthyl-4H-1,3-dioxin-4-one [French] [ACD/IUPAC Name]
4H-1,3-Dioxin-4-one, 2,2,6-trimethyl- [ACD/Index Name]
5394-63-8 [RN]
Diketene acetone adduct
MFCD00040468 [MDL number]
[5394-63-8] [RN]
2,2,4-TRIMETHYL-1,3-DIOX-4-ENE-6-ONE
2,2,4-Trimethyl-6-Keto-1,3-Dioxin
More...

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

245100_ALDRICH [DBID]
299383_ALDRICH [DBID]
92430_FLUKA [DBID]
NSC2391 [DBID]
ZINC00391991 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 219.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.13
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.13
Polar Surface Area: 36 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 134.7±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3926
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32186 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 :   7.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -3.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3228
   Biowin2 (Non-Linear Model)     :   0.4793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7095
   Biowin6 (MITI Non-Linear Model):   0.7767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1042
 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):  4.29 Pa (0.0322 mm Hg)
  Log Koa (Koawin est  ): 5.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-007 
       Octanol/air (Koa) model:  2.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.59E-005 
       Octanol/air (Koa) model:  2.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6275 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.159 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): 4.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.756
      Log Koc:  0.440 

 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 = 0.490 (BCF = 3.091)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       89.8  hours   (3.742 days)
    Half-Life from Model Lake :       1080  hours   (44.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.383           2.74         1000       
   Water     38.1            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0929          3.24e+003    0          
     Persistence Time: 369 hr

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