ChemSpider 2D Image | 4-[(3,4,5-Triethoxybenzoyl)amino]pyridinium | C18H23N2O4

4-[(3,4,5-Triethoxybenzoyl)amino]pyridinium

  • Molecular FormulaC18H23N2O4
  • Average mass331.386 Da
  • Monoisotopic mass331.165222 Da
  • ChemSpider ID3930215

  • Charge - Charge

More details:

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

4-[(3,4,5-Triethoxybenzoyl)amino]pyridinium [ACD/IUPAC Name]
4-[(3,4,5-Triethoxybenzoyl)amino]pyridinium [German] [ACD/IUPAC Name]
4-[(3,4,5-Triéthoxybenzoyl)amino]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-[(3,4,5-triethoxybenzoyl)amino]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 434.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.5±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 13.89
ACD/KOC (pH 5.5): 163.43
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.11
ACD/KOC (pH 7.4): 519.03
Polar Surface Area: 71 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5E-008 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):  19.93
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -13.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0416
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0263  (months      )
   Biowin4 (Primary Survey Model) :   3.7891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6069
   Biowin6 (MITI Non-Linear Model):   0.3657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7100
 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):  6.67E-006 Pa (5E-008 mm Hg)
  Log Koa (Koawin est  ): 16.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  8.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3452 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3764
      Log Koc:  3.576 

 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 = 1.654 (BCF = 45.03)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+012  hours   (5.729E+010 days)
    Half-Life from Model Lake :   1.5E+013  hours   (6.25E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       9.88e-008       2.39         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement