ChemSpider 2D Image | 3-(1-Methyl-4-piperidinyl)-5-(4H-1,2,4-triazol-4-yl)-1H-indole | C16H19N5

3-(1-Methyl-4-piperidinyl)-5-(4H-1,2,4-triazol-4-yl)-1H-indole

  • Molecular FormulaC16H19N5
  • Average mass281.356 Da
  • Monoisotopic mass281.164032 Da
  • ChemSpider ID8509391

More details:

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

1H-Indole, 3-(1-methyl-4-piperidinyl)-5-(4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
3-(1-Methyl-4-piperidinyl)-5-(4H-1,2,4-triazol-4-yl)-1H-indol [German] [ACD/IUPAC Name]
3-(1-Methyl-4-piperidinyl)-5-(4H-1,2,4-triazol-4-yl)-1H-indole [ACD/IUPAC Name]
3-(1-Méthyl-4-pipéridinyl)-5-(4H-1,2,4-triazol-4-yl)-1H-indole [French] [ACD/IUPAC Name]
1H-INDOLE,3-(1-METHYL-4-PIPERIDINYL)-5-(4H-1,2,4-TRIAZOL-4-YL)-
3-(1-Methyl-piperidin-4-yl)-5-[1,2,4]triazol-4-yl-1H-indole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.65
Polar Surface Area: 50 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 211.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-009  (Modified Grain method)
    Subcooled liquid VP: 4.8E-007 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):  2554
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2634.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4630
   Biowin2 (Non-Linear Model)     :   0.0671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.0853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0909
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4523
 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):  6.4E-005 Pa (4.8E-007 mm Hg)
  Log Koa (Koawin est  ): 15.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.4940 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.150 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.403E+005
      Log Koc:  5.733 

 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 = 0.921 (BCF = 8.334)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+012  hours   (7.946E+010 days)
    Half-Life from Model Lake :  2.08E+013  hours   (8.668E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.18e-008       0.872        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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