ChemSpider 2D Image | 5-Chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxy-1-piperidinyl)-1-oxo-2-propanyl]-1H-indole-2-carboxamide | C23H23ClFN3O3

5-Chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxy-1-piperidinyl)-1-oxo-2-propanyl]-1H-indole-2-carboxamide

  • Molecular FormulaC23H23ClFN3O3
  • Average mass443.898 Da
  • Monoisotopic mass443.141205 Da
  • ChemSpider ID392583

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

186430-23-9 [RN]
1H-Indole-2-carboxamide, 5-chloro-N-[(1S)-1-[(4-fluorophenyl)methyl]-2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]- [ACD/Index Name]
5-Chlor-N-[(2S)-3-(4-fluorphenyl)-1-(4-hydroxy-1-piperidinyl)-1-oxo-2-propanyl]-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxy-1-piperidinyl)-1-oxo-2-propanyl]-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-Chloro-N-[(2S)-3-(4-fluorophényl)-1-(4-hydroxy-1-pipéridinyl)-1-oxo-2-propanyl]-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
1H-Indole-2-carboxamide, 5-chloro-N-((1S)-1-((4-fluorophenyl)methyl)-2-(4-hydroxy-1-piperidinyl)-2-oxoethyl)-
5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxy-1-piperidyl)-2-keto-ethyl]-1H-indole-2-carboxamide
5-chloro-N-[(1S)-1-[(4-fluorophenyl)methyl]-2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-1H-indole-2-carboxamide
5-chloro-N-[(1S)-1-[(4-fluorophenyl)methyl]-2-(4-hydroxy-1-piperidyl)-2-oxo-ethyl]-1H-indole-2-carboxamide
More...

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

CP-320626 [DBID]
FKX709RK3Q [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.94
ACD/KOC (pH 5.5): 1321.70
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.94
ACD/KOC (pH 7.4): 1321.70
Polar Surface Area: 85 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 316.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-018  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  2.098
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -17.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1775
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5813  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0609
 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):  2E-013 Pa (1.5E-015 mm Hg)
  Log Koa (Koawin est  ): 20.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+007 
       Octanol/air (Koa) model:  2.23E+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 = 100.3772 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   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    :  4.314E+004
      Log Koc:  4.635 

 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 = 1.906 (BCF = 80.46)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+016  hours   (7.944E+014 days)
    Half-Life from Model Lake :  2.08E+017  hours   (8.666E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000149        2.56         1000       
   Water     5.14            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.4             3.89e+004    0          
     Persistence Time: 7.35e+003 hr

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