ChemSpider 2D Image | N-(4-Pyridinyl)-1H-indol-1-amine | C13H11N3

N-(4-Pyridinyl)-1H-indol-1-amine

  • Molecular FormulaC13H11N3
  • Average mass209.247 Da
  • Monoisotopic mass209.095291 Da
  • ChemSpider ID2338846

More details:

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

1H-Indol-1-amine, N-4-pyridinyl- [ACD/Index Name]
N-(4-Pyridinyl)-1H-indol-1-amin [German] [ACD/IUPAC Name]
N-(4-Pyridinyl)-1H-indol-1-amine [ACD/IUPAC Name]
N-(4-Pyridinyl)-1H-indol-1-amine [French] [ACD/IUPAC Name]
N-(Pyridin-4-yl)-1H-indol-1-amine
119257-33-9 [RN]
5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole
Indol-1-yl-pyridin-4-yl-amine
N-(PYRIDIN-4-YL)INDOL-1-AMINE
N-4-Pyridinyl-1H-indol-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P 7480 [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: 392.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 190.9±25.7 °C
Index of Refraction: 1.656
Molar Refractivity: 64.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 10.32
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 37.63
ACD/KOC (pH 7.4): 361.33
Polar Surface Area: 30 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 176.6±7.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-006  (Modified Grain method)
    Subcooled liquid VP: 7.9E-005 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):  555.6
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5523.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -10.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4934
   Biowin2 (Non-Linear Model)     :   0.1679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5228
 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):  0.0105 Pa (7.9E-005 mm Hg)
  Log Koa (Koawin est  ): 12.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000285 
       Octanol/air (Koa) model:  0.998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0947 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.064 

 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 = 0.967 (BCF = 9.263)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.746E+008  hours   (4.061E+007 days)
    Half-Life from Model Lake : 1.063E+010  hours   (4.43E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       7.99e-006       1.58         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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