Found 153 results

Search term: MF = 'C_{18}H_{11}ClN_{4}OS'
ChemSpider 2D Image | 8-Chloro-2-(2-pyridinyl)-N-(1,3-thiazol-2-yl)-4-quinolinecarboxamide | C18H11ClN4OS

8-Chloro-2-(2-pyridinyl)-N-(1,3-thiazol-2-yl)-4-quinolinecarboxamide

  • Molecular FormulaC18H11ClN4OS
  • Average mass366.824 Da
  • Monoisotopic mass366.034210 Da
  • ChemSpider ID1660572

More details:

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

4-Quinolinecarboxamide, 8-chloro-2-(2-pyridinyl)-N-2-thiazolyl- [ACD/Index Name]
8-Chlor-2-(2-pyridinyl)-N-(1,3-thiazol-2-yl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
8-Chloro-2-(2-pyridinyl)-N-(1,3-thiazol-2-yl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
8-Chloro-2-(2-pyridinyl)-N-(1,3-thiazol-2-yl)-4-quinolinecarboxamide [ACD/IUPAC Name]
8-chloro-2-(2-pyridinyl)-N-1,3-thiazol-2-yl-4-quinolinecarboxamide
8-chloro-2-(2-pyridyl)-N-thiazol-2-yl-cinchoninamide
8-chloro-2-(pyridin-2-yl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
8-Chloro-2-pyridin-2-yl-quinoline-4-carboxylic acid thiazol-2-ylamide
MFCD06622483

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

ZINC02868119 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 30.98
ACD/KOC (pH 5.5): 201.31
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 26.24
Polar Surface Area: 96 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 248.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  2.68
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -18.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4461
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9136  (months      )
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4473
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 22.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  4.8E+009 
   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 =  13.1883 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.732 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    :  1.394E+005
      Log Koc:  5.144 

 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 = 2.241 (BCF = 174.2)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+017  hours   (5.65E+015 days)
    Half-Life from Model Lake : 1.479E+018  hours   (6.163E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       4.02e-010       19.5         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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