ChemSpider 2D Image | 1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropyl-4-piperidinyl)-1H-indole-2-carboxamide | C25H29ClN4O2

1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropyl-4-piperidinyl)-1H-indole-2-carboxamide

  • Molecular FormulaC25H29ClN4O2
  • Average mass452.976 Da
  • Monoisotopic mass452.197906 Da
  • ChemSpider ID5022667

More details:

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

1-{2-[(4-Chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropyl-4-piperidinyl)-1H-indole-2-carboxamide [ACD/IUPAC Name]
1-{2-[(4-Chlorophényl)amino]-2-oxoéthyl}-N-(1-isopropyl-4-pipéridinyl)-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
1-{2-[(4-Chlorphenyl)amino]-2-oxoethyl}-N-(1-isopropyl-4-piperidinyl)-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
1H-Indole-1-acetamide, N-(4-chlorophenyl)-2-[[[1-(1-methylethyl)-4-piperidinyl]amino]carbonyl]- [ACD/Index Name]
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-(1-isopropylpiperidin-4-yl)indole-2-carboxamide
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
2-Carboxyindole Scaffold 45
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL368238/
IIE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.2±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.35
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 20.04
Polar Surface Area: 66 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 353.8±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-016  (Modified Grain method)
    Subcooled liquid VP: 4.82E-013 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):  0.03561
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -16.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5645
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2960
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3753
 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):  6.43E-011 Pa (4.82E-013 mm Hg)
  Log Koa (Koawin est  ): 21.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E+004 
       Octanol/air (Koa) model:  9.75E+008 
   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 = 270.8151 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.437 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    :  3.371E+005
      Log Koc:  5.528 

 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 = 3.450 (BCF = 2819)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.252E+014  hours   (3.439E+013 days)
    Half-Life from Model Lake : 9.003E+015  hours   (3.751E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       7.95e-006       0.948        1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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