ChemSpider 2D Image | 3-[(Hydroxyimino)methyl]-1-methylpyridinium | C7H9N2O

3-[(Hydroxyimino)methyl]-1-methylpyridinium

  • Molecular FormulaC7H9N2O
  • Average mass137.159 Da
  • Monoisotopic mass137.070938 Da
  • ChemSpider ID384312
  • Charge - Charge


More details:






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

3-[(Hydroxyimino)methyl]-1-methylpyridinium [ACD/IUPAC Name]
3-[(Hydroxyimino)methyl]-1-methylpyridinium [German] [ACD/IUPAC Name]
3-[(Hydroxyimino)méthyl]-1-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-[(hydroxyimino)methyl]-1-methyl- [ACD/Index Name]

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: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000674  (Modified Grain method)
    Subcooled liquid VP: 0.000915 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):  7744
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -6.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6822
   Biowin2 (Non-Linear Model)     :   0.7429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3276
   Biowin6 (MITI Non-Linear Model):   0.3381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 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):  0.122 Pa (0.000915 mm Hg)
  Log Koa (Koawin est  ): 7.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  9.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000887 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.000798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9538 E-12 cm3/molecule-sec
      Half-Life =     3.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.5
      Log Koc:  2.489 

 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 = 0.243 (BCF = 1.749)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.871E+004  hours   (2863 days)
    Half-Life from Model Lake : 7.496E+005  hours   (3.123E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.21            86.9         1000       
   Water     32.8            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 609 hr




                    

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