ChemSpider 2D Image | N-[1,3-Benzodioxol-5-yl(2-methyl-1H-indol-3-yl)methyl]-4-methyl-2-pyridinamine | C23H21N3O2

N-[1,3-Benzodioxol-5-yl(2-methyl-1H-indol-3-yl)methyl]-4-methyl-2-pyridinamine

  • Molecular FormulaC23H21N3O2
  • Average mass371.432 Da
  • Monoisotopic mass371.163391 Da
  • ChemSpider ID3325897

More details:

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

1H-Indole-3-methanamine, α-1,3-benzodioxol-5-yl-2-methyl-N-(4-methyl-2-pyridinyl)- [ACD/Index Name]
N-[1,3-Benzodioxol-5-yl(2-methyl-1H-indol-3-yl)methyl]-4-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
N-[1,3-Benzodioxol-5-yl(2-methyl-1H-indol-3-yl)methyl]-4-methyl-2-pyridinamine [ACD/IUPAC Name]
N-[1,3-Benzodioxol-5-yl(2-méthyl-1H-indol-3-yl)méthyl]-4-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
N-[1,3-Benzodioxol-5-yl(2-methyl-1H-indol-3-yl)methyl]-4-methylpyridin-2-amine
[2H-benzo[3,4-d]1,3-dioxolen-5-yl(2-methylindol-3-yl)methyl](4-methyl(2-pyridyl))amine
526188-72-7 [RN]
AC1N3GV3
AGN-PC-0K1U7U
AKOS000808444
More...

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

ChemDiv2_001334 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.8±30.1 °C
    Index of Refraction: 1.713
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 264.90
    ACD/KOC (pH 5.5): 939.76
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2709.58
    ACD/KOC (pH 7.4): 9612.55
    Polar Surface Area: 59 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 282.8±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-009 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):  0.127
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -15.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5556
   Biowin2 (Non-Linear Model)     :   0.4601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7633  (months      )
   Biowin4 (Primary Survey Model) :   3.2019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2294
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 20.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  1.58E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.7644 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.949 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.169E+005
      Log Koc:  5.713 

 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 = 3.410 (BCF = 2569)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+014  hours   (5.665E+012 days)
    Half-Life from Model Lake : 1.483E+015  hours   (6.18E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       1.37e-008       0.898        1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement