ChemSpider 2D Image | 2-{[(2-Methyl-1H-indol-3-yl)(3-nitrophenyl)methyl]amino}pyridinium | C21H19N4O2

2-{[(2-Methyl-1H-indol-3-yl)(3-nitrophenyl)methyl]amino}pyridinium

  • Molecular FormulaC21H19N4O2
  • Average mass359.401 Da
  • Monoisotopic mass359.150238 Da
  • ChemSpider ID3436587

  • Charge - Charge

More details:

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

2-{[(2-Methyl-1H-indol-3-yl)(3-nitrophenyl)methyl]amino}pyridinium [ACD/IUPAC Name]
2-{[(2-Methyl-1H-indol-3-yl)(3-nitrophenyl)methyl]amino}pyridinium [German] [ACD/IUPAC Name]
2-{[(2-Méthyl-1H-indol-3-yl)(3-nitrophényl)méthyl]amino}pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 2-[[(2-methyl-1H-indol-3-yl)(3-nitrophenyl)methyl]amino]- [ACD/Index Name]

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

Density:
Boiling Point: 574.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 673.45
ACD/KOC (pH 5.5): 2753.05
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1832.12
ACD/KOC (pH 7.4): 7489.72
Polar Surface Area: 88 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-020  (Modified Grain method)
    Subcooled liquid VP: 1.28E-016 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):  53.96
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.510E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -24.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2428
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9809  (months      )
   Biowin4 (Primary Survey Model) :   3.1335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4272
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7222
 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):  1.71E-014 Pa (1.28E-016 mm Hg)
  Log Koa (Koawin est  ): 26.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+008 
       Octanol/air (Koa) model:  1.91E+014 
   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 = 227.2617 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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    :  5.06E+006
      Log Koc:  6.704 

 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 = 1.106 (BCF = 12.76)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+023  hours   (6.551E+021 days)
    Half-Life from Model Lake : 1.715E+024  hours   (7.146E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       6.94e-010       1.13         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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