ChemSpider 2D Image | dimethadione | C5H7NO3

dimethadione

  • Molecular FormulaC5H7NO3
  • Average mass129.114 Da
  • Monoisotopic mass129.042587 Da
  • ChemSpider ID2972

More details:



Featured data source



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

1130
2,4-Oxazolidinedione, 5,5-dimethyl- [ACD/Index Name]
211-781-4 [EINECS]
5,5-Dimethyl-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
5,5-Dimethyl-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
5,5-Diméthyl-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
5,5-Dimethyl-2,4-oxazolidinedione
5,5-dimethyloxazolidine-2,4-dione
695-53-4 [RN]
ALU9NPM703
More...

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

NSC 30152 [DBID]
AC 1198 [DBID]
AI3-18201 [DBID]
AIDS124419 [DBID]
AIDS-124419 [DBID]
BRN 0113541 [DBID]
CCRIS 4693 [DBID]
D03838 [DBID]
D7631_SIGMA [DBID]
DivK1c_000939 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14804]
    • Safety:

      20/21/22 Novochemy [NC-14804]
      20/21/36/37/39 Novochemy [NC-14804]
      36/37 Alfa Aesar A10714
      63 Alfa Aesar A10714
      GHS07; GHS09 Novochemy [NC-14804]
      H332; H403 Novochemy [NC-14804]
      H361 Alfa Aesar A10714
      HARMFUL / IRRITANT Alfa Aesar A10714
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar A10714
      P332+P313; P305+P351+P338 Novochemy [NC-14804]
      R52/53 Novochemy [NC-14804]
      Warning Alfa Aesar A10714
      Warning Novochemy [NC-14804]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10714
    • Target Organs:

      Calcium Channel inhibitor TargetMol T1234
    • Compound Source:

      synthetic Microsource [01500253]
    • Bio Activity:

      Calcium Channel TargetMol T1234
      Membrane Transporter/Ion Channel TargetMol T1234
  • Gas Chromatography
    • Retention Index (Kovats):

      1123 (estimated with error: 89) NIST Spectra mainlib_231199, replib_70391
      1060 (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: 695534; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.442
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.55
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 55 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 107.2±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    MP  (exp database):  76.5 deg C
    Subcooled liquid VP: 6.54E-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):  6.494e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.546E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -4.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5021
   Biowin2 (Non-Linear Model)     :   0.3663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.3178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 4.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  8.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7608 E-12 cm3/molecule-sec
      Half-Life =     2.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.43
      Log Koc:  0.926 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      791.3  hours   (32.97 days)
    Half-Life from Model Lake :       8728  hours   (363.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            68.3         1000       
   Water     51.7            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 622 hr




                    

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