ChemSpider 2D Image | 1-((6-(Methylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine | C22H28N6O3S

1-((6-(Methylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine

  • Molecular FormulaC22H28N6O3S
  • Average mass456.561 Da
  • Monoisotopic mass456.194366 Da
  • ChemSpider ID400411

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

1-((6-(Methylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
1-[[6-(Methylsulfonylamino)-2-indolyl]carbonyl]-4-[3-(isopropylamino)-2-pyridinyl]piperazine
Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-6-yl]- [ACD/Index Name]
N-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-6-yl]methanesulfonamide [ACD/IUPAC Name]
N-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-pipérazinyl}carbonyl)-1H-indol-6-yl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-6-yl]methansulfonamid [German] [ACD/IUPAC Name]
N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-6-yl]methanesulfonamide
147920-17-0 [RN]
5- or 6-Substituted Indole BHAP analogue 21
N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-6-yl}-methanesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS005063 [DBID]
AIDS-005063 [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: 732.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.5±35.7 °C
Index of Refraction: 1.681
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 20.34
Polar Surface Area: 119 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 328.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-015  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  13.66
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  826.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -22.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1468
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9960
 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):  2.81E-010 Pa (2.11E-012 mm Hg)
  Log Koa (Koawin est  ): 25.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  2.84E+012 
   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 = 310.7874 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.779 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    :  1.598E+005
      Log Koc:  5.203 

 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 = 1.100 (BCF = 12.59)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+021  hours   (1.126E+020 days)
    Half-Life from Model Lake : 2.948E+022  hours   (1.228E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.35e-012       0.826        1000       
   Water     15.2            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.1e+003 hr

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