ChemSpider 2D Image | N-Methyl-γ-oxo-3-pyridinebutanamide | C10H12N2O2

N-Methyl-γ-oxo-3-pyridinebutanamide

  • Molecular FormulaC10H12N2O2
  • Average mass192.214 Da
  • Monoisotopic mass192.089874 Da
  • ChemSpider ID423

More details:

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

3-Pyridinebutanamide, N-methyl-γ-oxo- [ACD/Index Name]
713-05-3 [RN]
N-Methyl-4-oxo-4-(3-pyridinyl)butanamid [German] [ACD/IUPAC Name]
N-Methyl-4-oxo-4-(3-pyridinyl)butanamide [ACD/IUPAC Name]
N-Méthyl-4-oxo-4-(3-pyridinyl)butanamide
N-Méthyl-4-oxo-4-(3-pyridinyl)butanamide [French] [ACD/IUPAC Name]
N-Methyl-γ-oxo-3-pyridinebutanamide
N-methyl-γ-oxo-3-Pyridinebutanamide
&γ;-(3-pyridyl)-&γ;-oxo-N-methylbutyramide
4-(3-pyridyl)-4-oxo-N-methylbutyramide
More...

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

Ba-2702 [DBID]
CPD-3191 [DBID]
OL86R2ULD8 [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: 448.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.9±23.2 °C
Index of Refraction: 1.524
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.52
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.59
Polar Surface Area: 59 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 169.6±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) =  -0.55
    Log Kow (Exper. database match) =  -0.69
       Exper. Ref:  Li,NY & Gorrod,JW (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.69E-005 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):  9114
       log Kow used: -0.69 (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 :   5.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.102E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (exp database)
  Log Kaw used:  -12.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.7067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4833
   Biowin6 (MITI Non-Linear Model):   0.4001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1081
 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):  0.00625 Pa (4.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8588 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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: -0.69 (expkow database)

 Volatilization from Water:
    Henry LC:  5.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+011  hours   (5.955E+009 days)
    Half-Life from Model Lake : 1.559E+012  hours   (6.496E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.11e-008       21.6         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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