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ChemSpider 2D Image | 2-{2-[(2R)-2-Methyl-1-pyrrolidinyl]ethyl}-5-(3-pyridinyl)-1H-indole | C20H23N3

2-{2-[(2R)-2-Methyl-1-pyrrolidinyl]ethyl}-5-(3-pyridinyl)-1H-indole

  • Molecular FormulaC20H23N3
  • Average mass305.417 Da
  • Monoisotopic mass305.189209 Da
  • ChemSpider ID9384008
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Indole, 2-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]-5-(3-pyridinyl)- [ACD/Index Name]
2-{2-[(2R)-2-Methyl-1-pyrrolidinyl]ethyl}-5-(3-pyridinyl)-1H-indol [German] [ACD/IUPAC Name]
2-{2-[(2R)-2-Methyl-1-pyrrolidinyl]ethyl}-5-(3-pyridinyl)-1H-indole [ACD/IUPAC Name]
2-{2-[(2R)-2-Méthyl-1-pyrrolidinyl]éthyl}-5-(3-pyridinyl)-1H-indole [French] [ACD/IUPAC Name]
791614-26-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.0±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.24
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 32 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 269.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  65.31
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2970
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9804  (months      )
   Biowin4 (Primary Survey Model) :   3.0318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1833
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8571
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 15.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.4920 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.543 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.801E+006
      Log Koc:  6.255 

 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 = 2.231 (BCF = 170.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+010  hours   (6.392E+008 days)
    Half-Life from Model Lake : 1.674E+011  hours   (6.973E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.94e-006       0.852        1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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