ChemSpider 2D Image | 6-Methylnicotinamide | C7H8N2O

6-Methylnicotinamide

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID86975

More details:

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

2-Methylpyridine-5-carboxamide
3-Pyridinecarboxamide, 6-methyl- [ACD/Index Name]
6960-22-1 [RN]
6-Methylnicotinamid [German] [ACD/IUPAC Name]
6-Methylnicotinamide [ACD/IUPAC Name]
6-Méthylnicotinamide [French] [ACD/IUPAC Name]
6-methylpyridine-3-carboxamide
MFCD00006342 [MDL number]
[6960-22-1] [RN]
1070-89-9 [RN]
More...

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

284769_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC69797 [DBID]
ZINC00039575 [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: 289.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 128.8±24.0 °C
Index of Refraction: 1.561
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.81
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.62
Polar Surface Area: 56 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 117.6±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  3516
       log Kow used: 0.10 (estimated)
       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 :   3.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -9.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.4228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2512
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 9.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.00236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0165 E-12 cm3/molecule-sec
      Half-Life =     3.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.51
      Log Koc:  1.922 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+008  hours   (8.895E+006 days)
    Half-Life from Model Lake : 2.329E+009  hours   (9.704E+007 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       4.44e-005       85.1         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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