ChemSpider 2D Image | N-{4-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-8-quinolinesulfonamide | C22H23N3O3S

N-{4-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-8-quinolinesulfonamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID2219783

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

8-Quinolinesulfonamide, N-[4-[(4-methyl-1-piperidinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-8-chinolinsulfonamid [German] [ACD/IUPAC Name]
N-{4-[(4-Méthyl-1-pipéridinyl)carbonyl]phényl}-8-quinoléinesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-8-quinolinesulfonamide [ACD/IUPAC Name]
4-methylpiperidyl 4-[(8-quinolylsulfonyl)amino]phenyl ketone
694474-29-8 [RN]
AC1MH5PG
AGN-PC-0KMXFW
CDKCFQOBDRTWOI-UHFFFAOYSA-N
CHEMBL1410401
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42133026 [DBID]
ZINC04147517 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 628.8±61.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.1±33.2 °C
    Index of Refraction: 1.651
    Molar Refractivity: 113.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.46
    ACD/KOC (pH 5.5): 665.04
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 10.32
    ACD/KOC (pH 7.4): 108.16
    Polar Surface Area: 88 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 311.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-010 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):  4.098
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.812E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.4713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2400  (months      )
   Biowin4 (Primary Survey Model) :   3.4623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2056
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2063
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  1.48E+005 
   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 =  71.7154 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.790 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    :  8.105E+004
      Log Koc:  4.909 

 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 = 1.838 (BCF = 68.8)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+013  hours   (6.11E+011 days)
    Half-Life from Model Lake :   1.6E+014  hours   (6.665E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       5.11e-006       3.58         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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