ChemSpider 2D Image | 3-(1-Methyl-3-pyrrolidinyl)-1H-indol-4-ol | C13H16N2O

3-(1-Methyl-3-pyrrolidinyl)-1H-indol-4-ol

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID8879290

More details:

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

1H-Indol-4-ol, 3-(1-methyl-3-pyrrolidinyl)- [ACD/Index Name]
3-(1-Methyl-3-pyrrolidinyl)-1H-indol-4-ol [German] [ACD/IUPAC Name]
3-(1-Methyl-3-pyrrolidinyl)-1H-indol-4-ol [ACD/IUPAC Name]
3-(1-Méthyl-3-pyrrolidinyl)-1H-indol-4-ol [French] [ACD/IUPAC Name]
3-(1-methylpyrrolidin-3-yl)-1H-indol-4-ol
3-(1-Methyl-pyrrolidin-3-yl)-1H-indol-4-ol
CHEMBL336126
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL336126/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 209.9±27.3 °C
Index of Refraction: 1.670
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 39 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 174.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  4.31e+004
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-014  atm-m3/mole
   Group Method:   1.99E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -11.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6098
   Biowin2 (Non-Linear Model)     :   0.3101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1308
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0607
 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):  0.000792 Pa (5.94E-006 mm Hg)
  Log Koa (Koawin est  ): 13.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  9.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.8631 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.130 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.365E+004
      Log Koc:  4.374 

 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 = 0.662 (BCF = 4.587)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.327E+010  hours   (1.803E+009 days)
    Half-Life from Model Lake :  4.72E+011  hours   (1.967E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.42e-007       0.904        1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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