ChemSpider 2D Image | 3-(5-{[5-(Carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-[2-(1-piperidinyl)ethyl]benzamide | C28H30N6O3

3-(5-{[5-(Carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-[2-(1-piperidinyl)ethyl]benzamide

  • Molecular FormulaC28H30N6O3
  • Average mass498.576 Da
  • Monoisotopic mass498.237946 Da
  • ChemSpider ID17286401

More details:






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

3-(5-{[5-(Carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-[2-(1-piperidinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
3-(5-{[5-(Carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-[2-(1-piperidinyl)ethyl]benzamide [ACD/IUPAC Name]
3-(5-{[5-(Carbamoylamino)-2-oxo-2H-indol-3-yl]méthyl}-1H-pyrrol-3-yl)-N-[2-(1-pipéridinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
3-[5-({5-[(Aminocarbonyl)amino]-2-Oxo-2h-Indol-3-Yl}methyl)-1h-Pyrrol-3-Yl]-N-(2-Piperidin-1-Ylethyl)benzamide
Benzamide, 3-[5-[[5-[(aminocarbonyl)amino]-2-oxo-2H-indol-3-yl]methyl]-1H-pyrrol-3-yl]-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]

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

464 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 139.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.45
Polar Surface Area: 133 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 358.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  811.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-020  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  1.358
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -25.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5697
   Biowin2 (Non-Linear Model)     :   0.0463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7135  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5197
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2697
 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):  2.11E-014 Pa (1.58E-016 mm Hg)
  Log Koa (Koawin est  ): 29.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+008 
       Octanol/air (Koa) model:  2.56E+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 = 414.2479 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.591 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 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    :  2.682E+007
      Log Koc:  7.428 

 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 = 1.763 (BCF = 57.88)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+024  hours   (1.464E+023 days)
    Half-Life from Model Lake : 3.834E+025  hours   (1.597E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.29e-011       0.552        1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr




                    

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