ChemSpider 2D Image | [2-(5-CHLORO-1H-INDOL-3-YL)ETHYL][(1-METHYLPYRAZOL-4-YL)METHYL]AMINE | C15H17ClN4

[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL][(1-METHYLPYRAZOL-4-YL)METHYL]AMINE

  • Molecular FormulaC15H17ClN4
  • Average mass288.775 Da
  • Monoisotopic mass288.114166 Da
  • ChemSpider ID12566491

More details:

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

[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL][(1-METHYL-1H-PYRAZOL-4-YL)METHYL]AMINE
[2-(5-CHLORO-1H-INDOL-3-YL)ETHYL][(1-METHYLPYRAZOL-4-YL)METHYL]AMINE
1006957-87-4 [RN]
1H-Indole-3-ethanamine, 5-chloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
2-(5-Chlor-1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamin [German] [ACD/IUPAC Name]
2-(5-Chloro-1H-indol-3-yl)-N-((1-methyl-1H-pyrazol-4-yl)methyl)ethanamine
2-(5-Chloro-1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine [ACD/IUPAC Name]
2-(5-Chloro-1H-indol-3-yl)-N-[(1-méthyl-1H-pyrazol-4-yl)méthyl]éthanamine [French] [ACD/IUPAC Name]
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]amine
[2-(5-chloroindol-3-yl)ethyl][(1-methylpyrazol-4-yl)methyl]amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.6±27.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.02
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 20.72
    Polar Surface Area: 46 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 221.9±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1455
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6361
   Biowin2 (Non-Linear Model)     :   0.1946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1442
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  5.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.5437 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.146 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.789E+004
      Log Koc:  4.579 

 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 = 1.103 (BCF = 12.67)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.886E+009  hours   (1.619E+008 days)
    Half-Life from Model Lake :  4.24E+010  hours   (1.767E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       4.46e-006       0.871        1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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