ChemSpider 2D Image | N-{2-[(4-{Ethyl[3-(methoxymethyl)-2-pyridinyl]amino}-1-piperidinyl)carbonyl]-1H-indol-5-yl}methanesulfonamide | C24H31N5O4S

N-{2-[(4-{Ethyl[3-(methoxymethyl)-2-pyridinyl]amino}-1-piperidinyl)carbonyl]-1H-indol-5-yl}methanesulfonamide

  • Molecular FormulaC24H31N5O4S
  • Average mass485.599 Da
  • Monoisotopic mass485.209686 Da
  • ChemSpider ID424738

More details:






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

4-Piperidinamine, N-ethyl-N-(3-(methoxymethyl)-2-pyridinyl)-1-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
4-Piperidinamine, N-ethyl-N-[3-(methoxymethyl)-2-pyridinyl]-1-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-
Methanesulfonamide, N-[2-[[4-[ethyl[3-(methoxymethyl)-2-pyridinyl]amino]-1-piperidinyl]carbonyl]-1H-indol-5-yl]- [ACD/Index Name]
N-(2-(1-(4-(Ethyl-(3-methoxymethyl-pyridin-2-yl)-amino)-piperidin-1-yl)-methanoyl)-1H-indol-5-yl)-methanesulfonamide
N-[2-(1-{4-[Ethyl-(3-methoxymethyl-pyridin-2-yl)-amino]-piperidin-1-yl}-methanoyl)-1H-indol-5-yl]-methanesulfonamide
N-{2-[(4-{Ethyl[3-(methoxymethyl)-2-pyridinyl]amino}-1-piperidinyl)carbonyl]-1H-indol-5-yl}methanesulfonamide [ACD/IUPAC Name]
N-{2-[(4-{Éthyl[3-(méthoxyméthyl)-2-pyridinyl]amino}-1-pipéridinyl)carbonyl]-1H-indol-5-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{2-[(4-{Ethyl[3-(methoxymethyl)-2-pyridinyl]amino}-1-piperidinyl)carbonyl]-1H-indol-5-yl}methansulfonamid [German] [ACD/IUPAC Name]
N-{2-[(4-{ethyl[3-(methoxymethyl)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide
179556-58-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS105912 [DBID]
AIDS-105912 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 710.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 383.3±35.7 °C
Index of Refraction: 1.653
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.99
ACD/KOC (pH 5.5): 41.98
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.04
ACD/KOC (pH 7.4): 309.73
Polar Surface Area: 116 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 359.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-016  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  2.524
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1394.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -21.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0193
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5789
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7515
 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):  1.13E-010 Pa (8.48E-013 mm Hg)
  Log Koa (Koawin est  ): 24.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+004 
       Octanol/air (Koa) model:  5.62E+011 
   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 = 304.8647 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.261 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    :  4.41E+004
      Log Koc:  4.644 

 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 = 1.595 (BCF = 39.33)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+020  hours   (5.27E+018 days)
    Half-Life from Model Lake :  1.38E+021  hours   (5.75E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.94e-011       0.842        1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr




                    

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