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ChemSpider 2D Image | 3-(Benzoylamino)-1-[2-(1-naphthyl)-2-oxoethyl]pyridinium | C24H19N2O2

3-(Benzoylamino)-1-[2-(1-naphthyl)-2-oxoethyl]pyridinium

  • Molecular FormulaC24H19N2O2
  • Average mass367.419 Da
  • Monoisotopic mass367.144104 Da
  • ChemSpider ID1303571
  • Charge - Charge


More details:






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

3-(Benzoylamino)-1-[2-(1-naphthyl)-2-oxoethyl]pyridinium [ACD/IUPAC Name]
3-(Benzoylamino)-1-[2-(1-naphthyl)-2-oxoethyl]pyridinium [German] [ACD/IUPAC Name]
3-(Benzoylamino)-1-[2-(1-naphtyl)-2-oxoéthyl]pyridinium [French] [ACD/IUPAC Name]
3-Benzoylamino-1-(2-naphthalen-1-yl-2-oxo-ethyl)-pyridinium
Pyridinium, 3-(benzoylamino)-1-[2-(1-naphthalenyl)-2-oxoethyl]- [ACD/Index Name]
1-[2-(naphthalen-1-yl)-2-oxoethyl]-3-[(phenylcarbonyl)amino]pyridinium

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

EU-0001080 [DBID]
ZINC01878956 [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: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.95
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.98
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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-010 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):  0.5329
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.024E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -13.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9177
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0443
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4064
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 18.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  5.9E+005 
   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 =  24.5245 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.234 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    :  4.842E+004
      Log Koc:  4.685 

 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 = 2.030 (BCF = 107.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+012  hours   (1.053E+011 days)
    Half-Life from Model Lake : 2.757E+013  hours   (1.149E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.3e-005        10.5         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr




                    

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