ChemSpider 2D Image | trimethadione | C6H9NO3

trimethadione

  • Molecular FormulaC6H9NO3
  • Average mass143.141 Da
  • Monoisotopic mass143.058243 Da
  • ChemSpider ID5374

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Featured data source



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

127-48-0 [RN]
1714
2,4-Oxazolidinedione, 3,5,5-trimethyl- [ACD/Index Name]
204-845-8 [EINECS]
3,5,5-Trimethyl-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
3,5,5-Trimethyl-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
3,5,5-Triméthyl-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
3,5,5-Trimethyl-2,4-dioxooxazolidine
3,5,5-trimethyloxazolidine-2,4-dione
R7GV3H6FQ4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 2297 [DBID]
BRN 0121627 [DBID]
D00392 [DBID]
NCGC00016383-01 [DBID]
NSC 15799 [DBID]
NSC15799 [DBID]
NSC169503 [DBID]
Prestwick_815 [DBID]
Prestwick0_000515 [DBID]
Prestwick1_000515 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1280 (estimated with error: 89) NIST Spectra mainlib_352169, replib_59377, replib_245946
      1080 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 127480; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Detection of anticonvulsants and their metabolites in urine within a "general unknown" analysis procedure using computerized gas chromatography-mass spectrometry, Arch. Toxicol., 64(7), 1990, 554-561.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 127480; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1032.7 (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: 127480; 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., 2008.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 155.8±23.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 48.0±22.6 °C
Index of Refraction: 1.457
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.46
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.46
Polar Surface Area: 47 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 122.2±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    MP  (exp database):  46 deg C
    Subcooled liquid VP: 0.000517 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):  2.543e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31963 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -4.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4955
   Biowin2 (Non-Linear Model)     :   0.3214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.2406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  0.0689 Pa (0.000517 mm Hg)
  Log Koa (Koawin est  ): 4.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3184 E-12 cm3/molecule-sec
      Half-Life =     2.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.69
      Log Koc:  1.029 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      379.9  hours   (15.83 days)
    Half-Life from Model Lake :       4244  hours   (176.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            59.4         1000       
   Water     51.1            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 598 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    MP  (exp database):  46 deg C
    Subcooled liquid VP: 0.000517 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):  2.543e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31963 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -4.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4955
   Biowin2 (Non-Linear Model)     :   0.3214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.2406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  0.0689 Pa (0.000517 mm Hg)
  Log Koa (Koawin est  ): 4.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3184 E-12 cm3/molecule-sec
      Half-Life =     2.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.69
      Log Koc:  1.029 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      379.9  hours   (15.83 days)
    Half-Life from Model Lake :       4244  hours   (176.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            59.4         1000       
   Water     51.1            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 598 hr




                    

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