ChemSpider 2D Image | 2-(Pivaloylamino)pyridine | C10H14N2O

2-(Pivaloylamino)pyridine

  • Molecular FormulaC10H14N2O
  • Average mass178.231 Da
  • Monoisotopic mass178.110611 Da
  • ChemSpider ID901676

More details:

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

2-(Pivaloylamino)pyridine
2,2-Dimethyl-N-(2-pyridinyl)propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-(2-pyridinyl)propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-(2-pyridinyl)propanamide [French] [ACD/IUPAC Name]
2,2-dimethyl-N-(pyridin-2-yl)propanamide
86847-59-8 [RN]
Propanamide, 2,2-dimethyl-N-2-pyridinyl- [ACD/Index Name]
[86847-59-8] [RN]
2-(Ethoxycarbonyl)cyclohexanone
2,2-dimethyl-N-(2-pyridyl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00460277 [DBID]
632481_ALDRICH [DBID]
A4070/0173398 [DBID]
AE-848/33229056 [DBID]
Bionet2_001598 [DBID]
CCRIS 4693 [DBID]
ZINC00730566 [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: 349.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.1±20.4 °C
Index of Refraction: 1.548
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.67
ACD/KOC (pH 5.5): 224.25
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 231.45
Polar Surface Area: 42 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 165.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000312 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):  1524
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.08e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.232E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.4521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.2217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0454
 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):  0.0416 Pa (0.000312 mm Hg)
  Log Koa (Koawin est  ): 10.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-005 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0026 
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9473 E-12 cm3/molecule-sec
      Half-Life =     2.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.9
      Log Koc:  2.225 

 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 = 0.712 (BCF = 5.156)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.136E+007  hours   (1.723E+006 days)
    Half-Life from Model Lake : 4.512E+008  hours   (1.88E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000194        65           1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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