Found 403 results

Search term: MF = 'C_{21}H_{19}N_{3}'
ChemSpider 2D Image | N-[(2-Methyl-1H-indol-3-yl)(2-pyridinyl)methyl]aniline | C21H19N3

N-[(2-Methyl-1H-indol-3-yl)(2-pyridinyl)methyl]aniline

  • Molecular FormulaC21H19N3
  • Average mass313.396 Da
  • Monoisotopic mass313.157898 Da
  • ChemSpider ID2892245

More details:

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

1H-Indole-3-methanamine, 2-methyl-N-phenyl-α-2-pyridinyl- [ACD/Index Name]
N-[(2-Methyl-1H-indol-3-yl)(2-pyridinyl)methyl]anilin [German] [ACD/IUPAC Name]
N-[(2-Methyl-1H-indol-3-yl)(2-pyridinyl)methyl]aniline [ACD/IUPAC Name]
N-[(2-Méthyl-1H-indol-3-yl)(2-pyridinyl)méthyl]aniline [French] [ACD/IUPAC Name]
N-[(2-Methyl-1H-indol-3-yl)(pyridin-2-yl)methyl]aniline
[(2-methylindol-3-yl)-2-pyridylmethyl]phenylamine

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

Enamine_002455 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.0±28.7 °C
Index of Refraction: 1.711
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 908.10
ACD/KOC (pH 5.5): 4507.54
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 945.86
ACD/KOC (pH 7.4): 4694.96
Polar Surface Area: 41 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 255.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  66.23
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.662E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3928
   Biowin2 (Non-Linear Model)     :   0.0685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2729
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1618
 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):  1.11E-005 Pa (8.3E-008 mm Hg)
  Log Koa (Koawin est  ): 16.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.7137 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.426 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+006
      Log Koc:  6.011 

 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 = 2.446 (BCF = 279.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+011  hours   (6.675E+009 days)
    Half-Life from Model Lake : 1.748E+012  hours   (7.282E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       4.6e-007        0.981        1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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