ChemSpider 2D Image | 1-({[2-(Dodecanoyloxy)ethyl](formyl)amino}methyl)pyridinium | C21H35N2O3

1-({[2-(Dodecanoyloxy)ethyl](formyl)amino}methyl)pyridinium

  • Molecular FormulaC21H35N2O3
  • Average mass363.514 Da
  • Monoisotopic mass363.264221 Da
  • ChemSpider ID378802
  • Charge - Charge


More details:






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

1-({[2-(Dodecanoyloxy)ethyl](formyl)amino}methyl)pyridinium [ACD/IUPAC Name]
1-({[2-(Dodecanoyloxy)ethyl](formyl)amino}methyl)pyridinium [German] [ACD/IUPAC Name]
1-({[2-(Dodecanoyloxy)éthyl](formyl)amino}méthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[[formyl[2-[(1-oxododecyl)oxy]ethyl]amino]methyl]- [ACD/Index Name]

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

NSC231609 [DBID]

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: 5
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.20
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.20
Polar Surface Area: 50 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  0.6965
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0672
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7802  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7849
   Biowin6 (MITI Non-Linear Model):   0.8273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0965
 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):  3.8E-005 Pa (2.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  25.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5550 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.462E+004
      Log Koc:  4.649 

 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 = 1.787 (BCF = 61.21)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+008  hours   (5.742E+006 days)
    Half-Life from Model Lake : 1.503E+009  hours   (6.264E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000643        5.18         1000       
   Water     14.7            360          1000       
   Soil      79.3            720          1000       
   Sediment  6               3.24e+003    0          
     Persistence Time: 828 hr




                    

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