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Search term: HNOKHIURIJOQKM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole-5-carbonitrile | C15H15N3

3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole-5-carbonitrile

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID13745756

More details:

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

116480-60-5 [RN]
1H-Indole-5-carbonitrile, 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- [ACD/Index Name]
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indol-5-carbonitril [German] [ACD/IUPAC Name]
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole-5-carbonitrile [ACD/IUPAC Name]
3-(1-Méthyl-1,2,3,6-tétrahydro-4-pyridinyl)-1H-indole-5-carbonitrile [French] [ACD/IUPAC Name]
3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
MFCD08276951 [MDL number]
[116480-60-5] [RN]
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridyl)indole-5-carbonitrile
3-(1-Methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole-5-carbonitrile
More...

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.5±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 28.97
Polar Surface Area: 43 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 192.7±5.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 5.22E-006 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):  1006
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7363
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0916
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1336
 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):  0.000696 Pa (5.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  0.925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.6954 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+004
      Log Koc:  4.194 

 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 = 1.269 (BCF = 18.58)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.822E+008  hours   (1.592E+007 days)
    Half-Life from Model Lake : 4.169E+009  hours   (1.737E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.3e-005        0.251        1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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