ChemSpider 2D Image | 3-chloro-N-((1R,2S) -2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide | C27H25ClN4O3

3-chloro-N-((1R,2S) -2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide

  • Molecular FormulaC27H25ClN4O3
  • Average mass488.965 Da
  • Monoisotopic mass488.161530 Da
  • ChemSpider ID9412208
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1H-Indole-6-carboxamide, 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino]cyclohexyl]- [ACD/Index Name]
3-Chlor-N-[(1R,2S)-2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}cyclohexyl]-1H-indol-6-carboxamid [German] [ACD/IUPAC Name]
3-chloro-N-((1R,2S) -2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
3-Chloro-N-[(1R,2S)-2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}cyclohexyl]-1H-indole-6-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[(1R,2S)-2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}cyclohexyl]-1H-indole-6-carboxamide [French] [ACD/IUPAC Name]
CHEMBL398380
ME4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 846.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 465.7±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.50
ACD/KOC (pH 5.5): 694.50
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.50
ACD/KOC (pH 7.4): 694.50
Polar Surface Area: 94 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 347.4±5.0 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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-020  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.4329
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.259E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -19.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9628
   Biowin2 (Non-Linear Model)     :   0.8932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7494  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1622
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7285
 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):  4.25E-014 Pa (3.19E-016 mm Hg)
  Log Koa (Koawin est  ): 23.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+007 
       Octanol/air (Koa) model:  3.48E+010 
   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 = 125.1206 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  7969
      Log Koc:  3.901 

 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 = 2.266 (BCF = 184.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+018  hours   (4.422E+016 days)
    Half-Life from Model Lake : 1.158E+019  hours   (4.824E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.84e-005       1.93         1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.98e+003 hr




                    

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