ChemSpider 2D Image | N-[2-(Dodecanoyloxy)ethyl]-2-(1-pyridiniumyl)ethanimidate | C21H34N2O3

N-[2-(Dodecanoyloxy)ethyl]-2-(1-pyridiniumyl)ethanimidate

  • Molecular FormulaC21H34N2O3
  • Average mass362.506 Da
  • Monoisotopic mass362.256958 Da
  • ChemSpider ID21240037

More details:

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

N-[2-(Dodecanoyloxy)ethyl]-2-(1-pyridiniumyl)ethanimidat [German] [ACD/IUPAC Name]
N-[2-(Dodecanoyloxy)ethyl]-2-(1-pyridiniumyl)ethanimidate [ACD/IUPAC Name]
N-[2-(Dodecanoyloxy)éthyl]-2-(1-pyridiniumyl)éthanimidate [French] [ACD/IUPAC Name]
Pyridinium, 1-[2-hydroxy-2-[[2-[(1-oxododecyl)oxy]ethyl]imino]ethyl]-, inner salt [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: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 34.79
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 113.92
Polar Surface Area: 66 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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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):  0.01944
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -8.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.6639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4714
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0228 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.617E+004
      Log Koc:  4.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.775E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.511  days   
  Kb Half-Life at pH 7:       5.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.688 (BCF = 487.7)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.327E+007  hours   (1.803E+006 days)
    Half-Life from Model Lake :  4.72E+008  hours   (1.967E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.1             12.8         1000       
   Water     4.82            360          1000       
   Soil      42.5            720          1000       
   Sediment  52.6            3.24e+003    0          
     Persistence Time: 1.36e+003 hr

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