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ChemSpider 2D Image | [(E)-(1-Methyl-2(1H)-pyridinylidene)methyl](oxo)ammonium | C7H9N2O

[(E)-(1-Methyl-2(1H)-pyridinylidene)methyl](oxo)ammonium

  • Molecular FormulaC7H9N2O
  • Average mass137.159 Da
  • Monoisotopic mass137.070938 Da
  • ChemSpider ID4510247
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:





Date of deprecation: 16:26, Apr 24, 2015
Reason for deprecation: Deprecate record: artifact structure - the tautomer here depicted won't collapse down to the structure that it represents (http://www.chemspider.com/Chemical-Structure.5193737.html) because of the E geometry that has been unintentionally introduced (probably through layout of the correct InChI)

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

[(E)-(1-Methyl-2(1H)-pyridinyliden)methyl](oxo)ammonium [German] [ACD/IUPAC Name]
[(E)-(1-Methyl-2(1H)-pyridinylidene)methyl](oxo)ammonium [ACD/IUPAC Name]
[(E)-(1-Méthyl-2(1H)-pyridinylidène)méthyl](oxo)ammonium [French] [ACD/IUPAC Name]
Methanaminium, 1-(1-methyl-2(1H)-pyridinylidene)-N-oxo-, (E)- [ACD/Index Name]
Pyridine, 1,2-dihydro-1-methyl-2-(nitrosomethylene)-, conjugate monoacid, (2E)- [ACD/Index Name]
[(1-methyl-1,2-dihydropyridin-2-ylidene)methyl](oxo)azanium
1200-55-1 [RN]
1-Methyl-2-aldoximinopyridinium
2-((Hydroxyimino)methyl)-1-methylpyridinium
21239-05-4 [RN]
More...

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

AIDS156124 [DBID]
AIDS-156124 [DBID]
C07400 [DBID]
DivK1c_000770 [DBID]
KBio1_000770 [DBID]
KBio2_001624 [DBID]
KBio2_004192 [DBID]
KBio2_006760 [DBID]
KBio3_002615 [DBID]
KBioGR_000665 [DBID]
More...

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

Density:
Boiling Point: 189.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 68.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.08
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.08
Polar Surface Area: 34 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-006  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  1.14e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.707E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.2383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2413
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1237
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 12.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1688 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503
      Log Koc:  2.702 

 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: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+010  hours   (1.006E+009 days)
    Half-Life from Model Lake : 2.634E+011  hours   (1.097E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.76e-007       1.57         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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