ChemSpider 2D Image | 1-Amino-2-[(E)-(hydroxyimino)methyl]pyridinium | C6H8N3O

1-Amino-2-[(E)-(hydroxyimino)methyl]pyridinium

  • Molecular FormulaC6H8N3O
  • Average mass138.147 Da
  • Monoisotopic mass138.066193 Da
  • ChemSpider ID10574764

  • Charge - Charge

More details:

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

1-Amino-2-[(E)-(hydroxyimino)methyl]pyridinium [ACD/IUPAC Name]
1-Amino-2-[(E)-(hydroxyimino)methyl]pyridinium [German] [ACD/IUPAC Name]
1-Amino-2-[(E)-(hydroxyimino)méthyl]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-amino-2-[(E)-(hydroxyimino)methyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 62 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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  1.366e+005
       log Kow used: -0.24 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.7402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8939  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3243
   Biowin6 (MITI Non-Linear Model):   0.3275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.00915 Pa (6.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.00545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8178 E-12 cm3/molecule-sec
      Half-Life =     3.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315
      Log Koc:  2.498 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+009  hours   (4.515E+007 days)
    Half-Life from Model Lake : 1.182E+010  hours   (4.926E+008 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       1.51e-005       91.1         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site


Advertisement