ChemSpider 2D Image | 1-{2-[Dodecanoyl(2-hydroxyethyl)amino]-2-oxoethyl}pyridinium | C21H35N2O3

1-{2-[Dodecanoyl(2-hydroxyethyl)amino]-2-oxoethyl}pyridinium

  • Molecular FormulaC21H35N2O3
  • Average mass363.514 Da
  • Monoisotopic mass363.264221 Da
  • ChemSpider ID365889
  • Charge - Charge


More details:






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

1-{2-[Dodecanoyl(2-hydroxyethyl)amino]-2-oxoethyl}pyridinium [ACD/IUPAC Name]
1-{2-[Dodecanoyl(2-hydroxyethyl)amino]-2-oxoethyl}pyridinium [German] [ACD/IUPAC Name]
1-{2-[Dodecanoyl(2-hydroxyéthyl)amino]-2-oxoéthyl}pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[2-[(2-hydroxyethyl)(1-oxododecyl)amino]-2-oxoethyl]- [ACD/Index Name]
69668-80-0 [RN]

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

NSC45827 [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: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.75
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.75
Polar Surface Area: 61 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.88E-011 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):  1.722
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.472E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.6917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.3184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4323
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 15.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4910 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+004
      Log Koc:  4.102 

 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 = 0.782 (BCF = 6.058)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.241E+009  hours   (2.184E+008 days)
    Half-Life from Model Lake : 5.717E+010  hours   (2.382E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.158           6.19         1000       
   Water     17.8            360          1000       
   Soil      79.4            720          1000       
   Sediment  2.64            3.24e+003    0          
     Persistence Time: 674 hr




                    

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