ChemSpider 2D Image | 4-[(Decyloxy)carbonyl]-1-methylpyridinium | C17H28NO2

4-[(Decyloxy)carbonyl]-1-methylpyridinium

  • Molecular FormulaC17H28NO2
  • Average mass278.409 Da
  • Monoisotopic mass278.211456 Da
  • ChemSpider ID321329

  • Charge - Charge

More details:

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

4-[(Decyloxy)carbonyl]-1-methylpyridinium [German] [ACD/IUPAC Name]
4-[(Decyloxy)carbonyl]-1-methylpyridinium [ACD/IUPAC Name]
4-[(Décyloxy)carbonyl]-1-méthylpyridinium [French] [ACD/IUPAC Name]
734506-82-2 [RN]
Pyridinium, 4-[(decyloxy)carbonyl]-1-methyl- [ACD/Index Name]

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

AIDS089472 [DBID]
AIDS-089472 [DBID]
NCI60_007862 [DBID]

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 41.51
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.51
Polar Surface Area: 30 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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 9.36E-005 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):  0.2664
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8976
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7060
   Biowin6 (MITI Non-Linear Model):   0.7890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3833
 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):  0.0125 Pa (9.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00861 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3012 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.101E+004
      Log Koc:  4.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.427E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.539  years  
  Kb Half-Life at pH 7:      15.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.617 (BCF = 414.3)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.49  hours   (3.354 days)
    Half-Life from Model Lake :       1018  hours   (42.41 days)

 Removal In Wastewater Treatment:
    Total removal:              89.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.74  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.938           19.3         1000       
   Water     11.1            360          1000       
   Soil      45              720          1000       
   Sediment  43              3.24e+003    0          
     Persistence Time: 777 hr

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