ChemSpider 2D Image | 2,2-Dimethyl-N-(6-methyl-2-pyridinyl)propanamide | C11H16N2O

2,2-Dimethyl-N-(6-methyl-2-pyridinyl)propanamide

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID2501696

More details:






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

2,2-Dimethyl-N-(6-methyl-2-pyridinyl)propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-(6-methyl-2-pyridinyl)propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-(6-méthyl-2-pyridinyl)propanamide [French] [ACD/IUPAC Name]
2,2-DIMETHYL-N-(6-METHYL-PYRIDIN-2-YL)-PROPIONAMIDE
MFCD00996301 [MDL number]
Propanamide, 2,2-dimethyl-N-(6-methyl-2-pyridinyl)- [ACD/Index Name]
[86847-79-2]
2,2-dimethyl-N-(6-methylpyridin-2-yl)propanamide
2-Pivaloylamino-6-picoline
6-methyl-2-(pivaloylamino)-pyridine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 341.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.0±22.3 °C
Index of Refraction: 1.544
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.47
ACD/KOC (pH 5.5): 403.70
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.47
ACD/KOC (pH 7.4): 429.35
Polar Surface Area: 42 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 181.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  443
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.536E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5823
   Biowin2 (Non-Linear Model)     :   0.5463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2189  (months      )
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.1864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3217
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 11.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.0689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8781 E-12 cm3/molecule-sec
      Half-Life =     1.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.9
      Log Koc:  2.434 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.884E+007  hours   (1.618E+006 days)
    Half-Life from Model Lake : 4.237E+008  hours   (1.766E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000127        32.6         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr




                    

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