ChemSpider 2D Image | 3,5-Dimethyl-N-[(2-methyl-1H-indol-3-yl)(4-pyridinyl)methyl]aniline | C23H23N3

3,5-Dimethyl-N-[(2-methyl-1H-indol-3-yl)(4-pyridinyl)methyl]aniline

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID2866191

More details:






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

1H-Indole-3-methanamine, N-(3,5-dimethylphenyl)-2-methyl-α-4-pyridinyl- [ACD/Index Name]
3,5-Dimethyl-N-[(2-methyl-1H-indol-3-yl)(4-pyridinyl)methyl]anilin [German] [ACD/IUPAC Name]
3,5-Dimethyl-N-[(2-methyl-1H-indol-3-yl)(4-pyridinyl)methyl]aniline [ACD/IUPAC Name]
3,5-Diméthyl-N-[(2-méthyl-1H-indol-3-yl)(4-pyridinyl)méthyl]aniline [French] [ACD/IUPAC Name]
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)(pyridin-4-yl)methyl]aniline
(3,5-dimethylphenyl)[(2-methylindol-3-yl)-4-pyridylmethyl]amine
112632-96-9 [RN]
3,5-dimethyl-N-((2-methyl-1H-indol-3-yl)(pyridin-4-yl)methyl)aniline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 555.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±28.7 °C
Index of Refraction: 1.686
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 2536.96
ACD/KOC (pH 5.5): 7620.01
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5460.30
ACD/KOC (pH 7.4): 16400.57
Polar Surface Area: 41 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 287.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  5.239
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3607
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8709  (months      )
   Biowin4 (Primary Survey Model) :   3.0224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2899
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9326
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 17.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 418.4500 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.404 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.688E+006
      Log Koc:  6.429 

 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 = 3.289 (BCF = 1946)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+011  hours   (5.721E+009 days)
    Half-Life from Model Lake : 1.498E+012  hours   (6.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.7e-006        0.613        1000       
   Water     5.42            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 3.74e+003 hr




                    

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