ChemSpider 2D Image | N-4-Pyridinylacetamide | C7H8N2O

N-4-Pyridinylacetamide

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID20012

More details:

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

226-018-0 [EINECS]
5221-42-1 [RN]
Acetamide, N-4-pyridinyl- [ACD/Index Name]
N-(4-Pyridinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Pyridinyl)acetamide [ACD/IUPAC Name]
N-(4-Pyridinyl)acétamide [French] [ACD/IUPAC Name]
N-(pyridin-4-yl)acetamide
N-4-Pyridinylacetamide
[5221-42-1] [RN]
4-Acetamidopiperidine
More...

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

BRN 0113907 [DBID]
ZINC01346172 [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: 344.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.0±20.4 °C
Index of Refraction: 1.582
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.96
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 36.90
Polar Surface Area: 42 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 115.7±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) =  0.47
    Log Kow (Exper. database match) =  0.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  3.25e+004
       log Kow used: 0.50 (expkow database)
       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 :   8.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (exp database)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.3825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4480
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 9.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  0.00235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4581 E-12 cm3/molecule-sec
      Half-Life =     4.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.11
      Log Koc:  1.581 

 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: 0.50 (expkow database)

 Volatilization from Water:
    Henry LC:  8.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+007  hours   (3.523E+006 days)
    Half-Life from Model Lake : 9.224E+008  hours   (3.843E+007 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       0.00011         104          1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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