ChemSpider 2D Image | 1-Hexadecyl-4(1H)-pyridinimine | C21H38N2

1-Hexadecyl-4(1H)-pyridinimine

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID2649320

More details:

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

1-Hexadecyl-4(1H)-pyridinimin [German] [ACD/IUPAC Name]
1-Hexadecyl-4(1H)-pyridinimine [ACD/IUPAC Name]
1-Hexadécyl-4(1H)-pyridinimine [French] [ACD/IUPAC Name]
1-hexadecylpyridin-4(1H)-imine
4(1H)-Pyridinimine, 1-hexadecyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.0±28.7 °C
Index of Refraction: 1.499
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 2497.46
ACD/KOC (pH 5.5): 2541.58
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 2498.75
ACD/KOC (pH 7.4): 2542.90
Polar Surface Area: 27 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 34.3±7.0 dyne/cm
Molar Volume: 348.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  0.4227
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.40  (KowWin est)
  Log Kaw used:  -2.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.1308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.2821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5403
 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):  0.000741 Pa (5.56E-006 mm Hg)
  Log Koa (Koawin est  ): 10.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  0.00785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0498 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+006
      Log Koc:  6.273 

 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 = 2.226 (BCF = 168.2)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000192 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.264  hours
    Half-Life from Model Lake :      228.9  hours   (9.537 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0231          1.53         1000       
   Water     1.91            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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