ChemSpider 2D Image | Pyrithyldione | C9H13NO2

Pyrithyldione

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID4820

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2,4(1H,3H)-Pyridinedione, 3,3-diethyl- [ACD/Index Name]
2,4-Dioxo-3,3-diethyl-1,2,3,4-tetrahydropyridine
2,4-Dioxo-3,3-diethyltetrahydropyridine
201-000-5 [EINECS]
3,3-Diethyl-2,4(1H,3H)-pyridindion [German] [ACD/IUPAC Name]
3,3-Diethyl-2,4(1H,3H)-pyridinedione [ACD/IUPAC Name]
3,3-Diethyl-2,4-(1H,3H)pyridinedione
3,3-Diéthyl-2,4(1H,3H)-pyridinedione [French] [ACD/IUPAC Name]
3,3-Diethylpyridine-2,4(1H,3H)-dione
5022
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0131564 [DBID]
DivK1c_000161 [DBID]
DivK1c_000593 [DBID]
KBio1_000161 [DBID]
KBio1_000593 [DBID]
KBio2_001832 [DBID]
KBio2_004400 [DBID]
KBio2_006968 [DBID]
KBio3_002530 [DBID]
KBioGR_001146 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1370 (estimated with error: 89) NIST Spectra mainlib_237776, replib_153031, replib_42473, replib_281537, replib_261747
      1520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; 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: 77043; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1510 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 77043; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 77043; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1557 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77043; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 330.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 147.8±26.1 °C
Index of Refraction: 1.464
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.88
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.88
Polar Surface Area: 46 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 162.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-005  (Modified Grain method)
    MP  (exp database):  90.7 deg C
    Subcooled liquid VP: 0.000181 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):  8424
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28364 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6387
   Biowin6 (MITI Non-Linear Model):   0.6839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7121
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5758 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.945 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.52
      Log Koc:  1.455 

 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 = 0.090 (BCF = 1.231)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.027E+007  hours   (1.678E+006 days)
    Half-Life from Model Lake : 4.393E+008  hours   (1.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000242        5.68         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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