ChemSpider 2D Image | 2-(2,2-Dimethyl-propionylamino)-isonicotinamide | C11H15N3O2

2-(2,2-Dimethyl-propionylamino)-isonicotinamide

  • Molecular FormulaC11H15N3O2
  • Average mass221.256 Da
  • Monoisotopic mass221.116425 Da
  • ChemSpider ID16497543

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

2-(2,2-DIMETHYLPROPANAMIDO)PYRIDINE-4-CARBOXAMIDE
2-(2,2-Dimethyl-propionylamino)-isonicotinamide
2-[(2,2-Dimethylpropanoyl)amino]isonicotinamid [German] [ACD/IUPAC Name]
2-[(2,2-Dimethylpropanoyl)amino]isonicotinamide [ACD/IUPAC Name]
2-[(2,2-Diméthylpropanoyl)amino]isonicotinamide [French] [ACD/IUPAC Name]
470463-37-7 [RN]
4-Pyridinecarboxamide, 2-[(2,2-dimethyl-1-oxopropyl)amino]- [ACD/Index Name]
2 - (2,2 - Dimethyl - propionylamino) - isonicotinamide
2-(2,2-dimethylpropanoylamino)pyridine-4-carboxamide
2-(2,2-Dimethylpropionylamino)isonicotinamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04039861 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 463.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 234.0±24.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 51.10
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.71
    ACD/KOC (pH 7.4): 51.18
    Polar Surface Area: 85 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 184.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.16E-007 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):  1.085e+004
       log Kow used: 0.58 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.300E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7240
   Biowin2 (Non-Linear Model)     :   0.8685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1755  (months      )
   Biowin4 (Primary Survey Model) :   3.7672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5178
 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):  8.21E-005 Pa (6.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  1.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5843 E-12 cm3/molecule-sec
      Half-Life =     2.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.32
      Log Koc:  1.719 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.08E+010  hours   (2.95E+009 days)
    Half-Life from Model Lake : 7.724E+011  hours   (3.218E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.88e-007       56           1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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