ChemSpider 2D Image | 1-amino-4,6-dimethyl-2-oxopyridine-3-carboxamide | C8H11N3O2

1-amino-4,6-dimethyl-2-oxopyridine-3-carboxamide

  • Molecular FormulaC8H11N3O2
  • Average mass181.192 Da
  • Monoisotopic mass181.085129 Da
  • ChemSpider ID311912

More details:

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

1-Amino-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
1-Amino-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
1-Amino-4,6-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
1-amino-4,6-dimethyl-2-oxopyridine-3-carboxamide
3-Pyridinecarboxamide, 1-amino-1,2-dihydro-4,6-dimethyl-2-oxo- [ACD/Index Name]
98594-44-6 [RN]
MFCD00717283 [MDL number]
1-Amino-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-
1-Amino-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3103/0131399 [DBID]
AN-329/41189581 [DBID]
NSC520583 [DBID]
ZINC00038494 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 398.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.7±30.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 47.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.14
    ACD/LogD (pH 5.5): -1.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.94
    ACD/LogD (pH 7.4): -1.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.94
    Polar Surface Area: 89 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 140.6±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 5.97E-006 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):  2.529e+004
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8714
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0663
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0355
 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):  0.000796 Pa (5.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.0242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.659 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2195 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.4
      Log Koc:  2.039 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.478E+010  hours   (1.866E+009 days)
    Half-Life from Model Lake : 4.885E+011  hours   (2.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.9e-007        0.718        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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