ChemSpider 2D Image | 1-(Methylsulfonyl)-N-[4-(4-pyridinylmethyl)phenyl]-1,2,3,4-tetrahydro-6-quinolinecarboxamide | C23H23N3O3S

1-(Methylsulfonyl)-N-[4-(4-pyridinylmethyl)phenyl]-1,2,3,4-tetrahydro-6-quinolinecarboxamide

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID4466928

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

1-(Methylsulfonyl)-N-[4-(4-pyridinylmethyl)phenyl]-1,2,3,4-tetrahydro-6-chinolincarboxamid [German] [ACD/IUPAC Name]
1-(Méthylsulfonyl)-N-[4-(4-pyridinylméthyl)phényl]-1,2,3,4-tétrahydro-6-quinoléinecarboxamide [French] [ACD/IUPAC Name]
1-(Methylsulfonyl)-N-[4-(4-pyridinylmethyl)phenyl]-1,2,3,4-tetrahydro-6-quinolinecarboxamide [ACD/IUPAC Name]
6-Quinolinecarboxamide, 1,2,3,4-tetrahydro-1-(methylsulfonyl)-N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
[1-(methylsulfonyl)(6-1,2,3,4-tetrahydroquinolyl)]-N-[4-(4-pyridylmethyl)phenyl]carboxamide
1-(methylsulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
1-methanesulfonyl-N-{4-[(pyridin-4-yl)methyl]phenyl}-1,2,3,4-tetrahydroquinoline-6-carboxamide
1-methylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
893777-41-8 [RN]
AC1NSBLV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4117/0175553 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 42.53
    ACD/KOC (pH 5.5): 371.95
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.79
    ACD/KOC (pH 7.4): 1100.04
    Polar Surface Area: 88 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 310.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-011 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):  7.323
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.3166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4299
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7036
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 18.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  3.96E+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 =  45.0772 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 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    :  1.896E+005
      Log Koc:  5.278 

 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 = 2.715 (BCF = 518.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.946E+012  hours   (1.228E+011 days)
    Half-Life from Model Lake : 3.214E+013  hours   (1.339E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00023         5.7          1000       
   Water     7.83            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.57            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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