ChemSpider 2D Image | N,N'-2,6-Pyridinediylbis(2,2-dimethylpropanamide) | C15H23N3O2

N,N'-2,6-Pyridinediylbis(2,2-dimethylpropanamide)

  • Molecular FormulaC15H23N3O2
  • Average mass277.362 Da
  • Monoisotopic mass277.179016 Da
  • ChemSpider ID2793013

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

101630-94-8 [RN]
N,N'-2,6-Pyridindiylbis(2,2-dimethylpropanamid) [German] [ACD/IUPAC Name]
N,N'-2,6-Pyridinediylbis(2,2-dimethylpropanamide) [ACD/IUPAC Name]
N,N'-2,6-Pyridinediylbis(2,2-diméthylpropanamide) [French] [ACD/IUPAC Name]
N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide
N-[6-(2,2-Dimethyl-propionylamino)-pyridin-2-yl]-2,2-dimethyl-propionamide
Propanamide, N,N'-2,6-pyridinediylbis[2,2-dimethyl- [ACD/Index Name]
[101630-94-8] [RN]
2,6-Bis[(2,2-dimethylpropanoyl)amino]pyridine
2,6-dipivalamidopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00416154 [DBID]
CBDivE_010968 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 504.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±25.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.38
    ACD/KOC (pH 5.5): 1228.62
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.51
    ACD/KOC (pH 7.4): 1229.71
    Polar Surface Area: 71 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 248.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  59.43
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5207.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.536E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5134
   Biowin2 (Non-Linear Model)     :   0.3471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8394  (months      )
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0908
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  54.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1862 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1020
      Log Koc:  3.008 

 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 = 1.505 (BCF = 32)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+010  hours   (5.06E+008 days)
    Half-Life from Model Lake : 1.325E+011  hours   (5.52E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       5.24e-006       14.1         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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