ChemSpider 2D Image | (3Z)-5-{5-[(2S)-2-Amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl}-3-(1H-pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one | C29H25N5O2

(3Z)-5-{5-[(2S)-2-Amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl}-3-(1H-pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC29H25N5O2
  • Average mass475.541 Da
  • Monoisotopic mass475.200836 Da
  • ChemSpider ID8486385
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3Z)-5-{5-[(2S)-2-Amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl}-3-(1H-pyrrol-2-ylmethylen)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-5-{5-[(2S)-2-Amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl}-3-(1H-pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-5-{5-[(2S)-2-Amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl}-3-(1H-pyrrol-2-ylméthylène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydro-3-(1H-pyrrol-2-ylmethylene)-, (3Z)- [ACD/Index Name]
5-{5-[(S)-2-Amino-3-(1h-Indol-3-Yl)-Propoxyl]-Pyridin-3-Yl}-3-[1-(1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One
oxindole pyridine, 11f

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

Density: 1.4±0.1 g/cm3
Boiling Point: 841.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.3±3.0 kJ/mol
Flash Point: 462.9±34.3 °C
Index of Refraction: 1.741
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 4.27
ACD/KOC (pH 7.4): 34.64
Polar Surface Area: 109 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 349.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-018  (Modified Grain method)
    Subcooled liquid VP: 7.72E-015 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):  1.101
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -25.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9171
   Biowin2 (Non-Linear Model)     :   0.7763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7713  (months      )
   Biowin4 (Primary Survey Model) :   3.4002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3167
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4066
 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):  1.03E-012 Pa (7.72E-015 mm Hg)
  Log Koa (Koawin est  ): 29.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+006 
       Octanol/air (Koa) model:  2.54E+016 
   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 = 476.3996 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.165 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.418E+007
      Log Koc:  7.645 

 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 = 1.977 (BCF = 94.91)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+024  hours   (7.451E+022 days)
    Half-Life from Model Lake : 1.951E+025  hours   (8.128E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.09e-012       0.361        1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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