ChemSpider 2D Image | 3-(1-Methyl-3-pyrrolidinyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine | C18H19N5O2

3-(1-Methyl-3-pyrrolidinyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID4590850

More details:

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

1H-Indol-5-amine, 3-(1-methyl-3-pyrrolidinyl)-N-(3-nitro-2-pyridinyl)- [ACD/Index Name]
3-(1-Methyl-3-pyrrolidinyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amin [German] [ACD/IUPAC Name]
3-(1-Methyl-3-pyrrolidinyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine [ACD/IUPAC Name]
3-(1-Méthyl-3-pyrrolidinyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine [French] [ACD/IUPAC Name]
3-(1-methylpyrrolidin-3-yl)-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
[3-(1-Methyl-pyrrolidin-3-yl)-1H-indol-5-yl]-(3-nitro-pyridin-2-yl)-amine
156499-23-9 [RN]
3-(N-Methylpyrrolidin-3-yl)-5-((3-nitropyrid-2-yl)amino)indole
CP-124,439

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

CP 124439 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±30.1 °C
Index of Refraction: 1.717
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 90 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 247.5±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-019  (Modified Grain method)
    Subcooled liquid VP: 8.01E-016 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):  3.597e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6396.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -26.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0475
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7726  (months      )
   Biowin4 (Primary Survey Model) :   2.8759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4725
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5022
 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):  1.07E-013 Pa (8.01E-016 mm Hg)
  Log Koa (Koawin est  ): 26.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+007 
       Octanol/air (Koa) model:  1.34E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.6688 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.586 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.225E+005
      Log Koc:  5.915 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+025  hours   (4.274E+023 days)
    Half-Life from Model Lake : 1.119E+026  hours   (4.662E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.87e-012       0.886        1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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