ChemSpider 2D Image | 1-{2-[(2-Furylmethyl)amino]-2-oxoethyl}-4-methylpyridinium | C13H15N2O2

1-{2-[(2-Furylmethyl)amino]-2-oxoethyl}-4-methylpyridinium

  • Molecular FormulaC13H15N2O2
  • Average mass231.270 Da
  • Monoisotopic mass231.112808 Da
  • ChemSpider ID7120044

  • Charge - Charge

More details:

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

1-{2-[(2-Furylmethyl)amino]-2-oxoethyl}-4-methylpyridinium [ACD/IUPAC Name]
1-{2-[(2-Furylmethyl)amino]-2-oxoethyl}-4-methylpyridinium [German] [ACD/IUPAC Name]
1-{2-[(2-Furylméthyl)amino]-2-oxoéthyl}-4-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[2-[(2-furanylmethyl)amino]-2-oxoethyl]-4-methyl- [ACD/Index Name]

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

ZINC07713242 [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: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.21
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-007  (Modified Grain method)
    Subcooled liquid VP: 9.55E-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):  513.4
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -9.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.9523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.1404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7529
 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):  0.00127 Pa (9.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0784 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7682 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.169E+004
      Log Koc:  4.068 

 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 = 0.892 (BCF = 7.803)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+008  hours   (8.318E+006 days)
    Half-Life from Model Lake : 2.178E+009  hours   (9.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.61e-005       2.3          1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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