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ChemSpider 2D Image | 1-methylnicotinamide | C7H9N2O

1-methylnicotinamide

  • Molecular FormulaC7H9N2O
  • Average mass137.159 Da
  • Monoisotopic mass137.070938 Da
  • ChemSpider ID444
  • Charge - Charge


More details:






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

1-methylnicotinamide
3-(aminocarbonyl)-1-methyl-Pyridinium
3-[Hydroxy(imino)methyl]-1-methylpyridinium [German] [ACD/IUPAC Name]
3-[Hydroxy(imino)methyl]-1-methylpyridinium [ACD/IUPAC Name]
3-[Hydroxy(imino)méthyl]-1-méthylpyridinium [French] [ACD/IUPAC Name]
3-carbamoyl-1-methyl-Pyridinium
3-Carbamoyl-1-methylpyridinium [ACD/IUPAC Name]
3-Carbamoyl-1-methylpyridinium [German] [ACD/IUPAC Name]
3-Carbamoyl-1-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-(aminocarbonyl)-1-methyl- [ACD/Index Name]
More...

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

AC-907/25004698 [DBID]
BRN 3540351 [DBID]
C02918 [DBID]
CHEBI:16797 [DBID]
CPD-396 [DBID]
NSC23359 [DBID]
ST076798 [DBID]
UNII:UM47085BXC [DBID]
UNII-UM47085BXC [DBID]
ZINC00155368 [DBID]
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability:
Surface Tension:
Molar Volume:

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):  310.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000188  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  3483
       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 :   6.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.741E-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:  -8.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4640
   Biowin6 (MITI Non-Linear Model):   0.4880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 8.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4733 E-12 cm3/molecule-sec
      Half-Life =     4.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (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:  6.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+007  hours   (4.623E+005 days)
    Half-Life from Model Lake :  1.21E+008  hours   (5.043E+006 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       0.00145         104          1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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