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ChemSpider 2D Image | 1-Hexadecyl-4-[(E)-(hydroxyimino)methyl]pyridinium | C22H39N2O

1-Hexadecyl-4-[(E)-(hydroxyimino)methyl]pyridinium

  • Molecular FormulaC22H39N2O
  • Average mass347.557 Da
  • Monoisotopic mass347.305695 Da
  • ChemSpider ID4747308

  • Charge - Charge

More details:

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

[(1-Hexadecyl-4(1H)-pyridinyliden)methyl](oxo)ammonium [German] [ACD/IUPAC Name]
[(1-Hexadecyl-4(1H)-pyridinylidene)methyl](oxo)ammonium [ACD/IUPAC Name]
[(1-Hexadécyl-4(1H)-pyridinylidène)méthyl](oxo)ammonium [French] [ACD/IUPAC Name]
1-Hexadecyl-4-[(E)-(hydroxyimino)methyl]pyridinium
Methanaminium, 1-(1-hexadecyl-4(1H)-pyridinylidene)-N-oxo- [ACD/Index Name]
Pyridinium, 1-hexadecyl-4-[(E)-(hydroxyimino)methyl]-

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

Density:
Boiling Point: 436.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 7.92
ACD/BCF (pH 5.5): 607939.94
ACD/KOC (pH 5.5): 476631.88
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 625074.56
ACD/KOC (pH 7.4): 490065.59
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) =  9.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-007  (Modified Grain method)
    Subcooled liquid VP: 8.22E-006 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):  7.96e-005
       log Kow used: 9.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.26  (KowWin est)
  Log Kaw used:  -2.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4857
   Biowin2 (Non-Linear Model)     :   0.0918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3689
   Biowin6 (MITI Non-Linear Model):   0.1526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6138
 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):  0.0011 Pa (8.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.09 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5528 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 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): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.019E+006
      Log Koc:  6.701 

 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: 9.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.39  hours   (1.516 days)
    Half-Life from Model Lake :      553.1  hours   (23.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0211          1.4          1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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