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

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

  • Molecular FormulaC24H31N5O4S
  • Average mass485.599 Da
  • Monoisotopic mass485.209686 Da
  • ChemSpider ID411459

More details:






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

Methanesulfonamide, N-[2-[[4-[methyl[3-(1-methylethoxy)-2-pyridinyl]amino]-1-piperidinyl]carbonyl]-1H-indol-5-yl]- [ACD/Index Name]
N-[2-({4-[(3-Isopropoxy-2-pyridinyl)(methyl)amino]-1-piperidinyl}carbonyl)-1H-indol-5-yl]methanesulfonamide [ACD/IUPAC Name]
N-[2-({4-[(3-Isopropoxy-2-pyridinyl)(méthyl)amino]-1-pipéridinyl}carbonyl)-1H-indol-5-yl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-({4-[(3-Isopropoxy-2-pyridinyl)(methyl)amino]-1-piperidinyl}carbonyl)-1H-indol-5-yl]methansulfonamid [German] [ACD/IUPAC Name]
N-{2-[(4-{methyl[3-(propan-2-yloxy)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide
1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-methyl-N-[3-(1-methylethoxy)- 2-pyridyl]amino]piperidine
179556-87-7 [RN]
4-piperidinamine,n-methyl-n-[3-(1-methylethoxy)-2-pyridinyl]-1-[[5-[(methylsulfonyl)amino]-1h-indol-2-yl]carbonyl]-
N-(2-{4-[(3-ISOPROPOXYPYRIDIN-2-YL)(METHYL)AMINO]PIPERIDINE-1-CARBONYL}-1H-INDOL-5-YL)METHANESULFONAMIDE
N-(2-{4-[(3-Isopropoxy-pyridin-2-yl)-methyl-amino]-piperidine-1-carbonyl}-1H-indol-5-yl)-methanesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS058208 [DBID]
AIDS-058208 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 370.0±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 22.90
Polar Surface Area: 116 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 361.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-015  (Modified Grain method)
    Subcooled liquid VP: 1.3E-012 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):  0.6166
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -20.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.0569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4292
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5803
 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):  1.73E-010 Pa (1.3E-012 mm Hg)
  Log Koa (Koawin est  ): 24.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+004 
       Octanol/air (Koa) model:  4.84E+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 = 293.0921 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.275 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    :  1.475E+005
      Log Koc:  5.169 

 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 = 2.147 (BCF = 140.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+019  hours   (8.643E+017 days)
    Half-Life from Model Lake : 2.263E+020  hours   (9.429E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.57e-010       0.876        1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr




                    

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