ChemSpider 2D Image | 4-Carbamoyl-1-[({2-[(oxoammonio)methylene]-1(2H)-pyridinyl}methoxy)methyl]pyridinium | C14H16N4O3

4-Carbamoyl-1-[({2-[(oxoammonio)methylene]-1(2H)-pyridinyl}methoxy)methyl]pyridinium

  • Molecular FormulaC14H16N4O3
  • Average mass288.301 Da
  • Monoisotopic mass288.121155 Da
  • ChemSpider ID5222275
  • Charge - Charge


More details:






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

4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
4-Carbamoyl-1-[({2-[(oxoammonio)methylen]-1(2H)-pyridinyl}methoxy)methyl]pyridinium [German] [ACD/IUPAC Name]
4-Carbamoyl-1-[({2-[(oxoammonio)methylene]-1(2H)-pyridinyl}methoxy)methyl]pyridinium [ACD/IUPAC Name]
4-Carbamoyl-1-[({2-[(oxoammonio)méthylène]-1(2H)-pyridinyl}méthoxy)méthyl]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-(aminocarbonyl)-1-[[[2-[(oxoammonio)methylene]-1(2H)-pyridinyl]methoxy]methyl]- [ACD/Index Name]
124051-64-5 [RN]
ASOXIME CATION
UNII:256K9PTI7D
UNII-256K9PTI7D

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: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -3.68
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.98E-007 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):  768.2
       log Kow used: 1.50 (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 :   8.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -14.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2683
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2466  (months      )
   Biowin4 (Primary Survey Model) :   3.3409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7613
 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):  6.64E-005 Pa (4.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  2.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9245 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1223
      Log Koc:  3.087 

 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 = 0.452 (BCF = 2.829)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+013  hours   (4.678E+011 days)
    Half-Life from Model Lake : 1.225E+014  hours   (5.103E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.63e-009       1.15         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr




                    

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