ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide | C24H17N3O2S

N-(1,3-Benzothiazol-2-yl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC24H17N3O2S
  • Average mass411.476 Da
  • Monoisotopic mass411.104156 Da
  • ChemSpider ID1028264

More details:

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

4-Quinolinecarboxamide, N-2-benzothiazolyl-2-(3-methoxyphenyl)- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-2-(3-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-(3-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(3-Methoxy-phenyl)-quinoline-4-carboxylic acid benzothiazol-2-ylamide
MFCD01356115
N-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)cinchoninamide
N-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
N-1,3-benzothiazol-2-yl-2-(3-methoxyphenyl)-4-quinolinecarboxamide

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

AK-968/12163309 [DBID]
BIM-0045257.P001 [DBID]
CBMicro_045218 [DBID]
MLS000572016 [DBID]
SMR000194176 [DBID]
ZINC00997095 [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: 1.745
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2196.41
    ACD/KOC (pH 5.5): 8460.59
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 530.45
    ACD/KOC (pH 7.4): 2043.31
    Polar Surface Area: 92 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 301.8±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-015  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.003198
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -17.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.8914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0829
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8739
 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):  2.8E-010 Pa (2.1E-012 mm Hg)
  Log Koa (Koawin est  ): 23.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  5.08E+010 
   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 =  90.7735 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 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    :  3.987E+006
      Log Koc:  6.601 

 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 = 3.628 (BCF = 4243)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+016  hours   (1.006E+015 days)
    Half-Life from Model Lake : 2.633E+017  hours   (1.097E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       1.31e-007       2.83         1000       
   Water     3.58            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement