ChemSpider 2D Image | N~3~-[5-(1H-Indol-6-yl)-2-(2-pyridinylmethoxy)benzyl]-2,3-pyridinediamine | C26H23N5O

N3-[5-(1H-Indol-6-yl)-2-(2-pyridinylmethoxy)benzyl]-2,3-pyridinediamine

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID9807912

More details:






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

2,3-Pyridinediamine, N3-[[5-(1H-indol-6-yl)-2-(2-pyridinylmethoxy)phenyl]methyl]- [ACD/Index Name]
N3-[5-(1H-Indol-6-yl)-2-(2-pyridinylmethoxy)benzyl]-2,3-pyridindiamin [German] [ACD/IUPAC Name]
N3-[5-(1H-Indol-6-yl)-2-(2-pyridinylmethoxy)benzyl]-2,3-pyridinediamine [ACD/IUPAC Name]
N3-[5-(1H-Indol-6-yl)-2-(2-pyridinylméthoxy)benzyl]-2,3-pyridinediamine [French] [ACD/IUPAC Name]
N3-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
3-Substituted 2-Aminopyridine 8b
IP7
N3-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 686.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.0±31.5 °C
Index of Refraction: 1.736
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 44.88
ACD/KOC (pH 5.5): 246.92
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 561.27
ACD/KOC (pH 7.4): 3087.84
Polar Surface Area: 89 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 320.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-015  (Modified Grain method)
    Subcooled liquid VP: 4.5E-012 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):  17.44
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20247 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -21.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0979
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2945
 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):  6E-010 Pa (4.5E-012 mm Hg)
  Log Koa (Koawin est  ): 25.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+003 
       Octanol/air (Koa) model:  4.78E+012 
   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 = 267.4850 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.791 Min
   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    :  2.874E+007
      Log Koc:  7.458 

 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 = 2.375 (BCF = 237.2)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.773E+019  hours   (4.072E+018 days)
    Half-Life from Model Lake : 1.066E+021  hours   (4.442E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       8.23e-012       0.96         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.11e+003 hr




                    

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