ChemSpider 2D Image | 8-Methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridinyl)-4-quinolinecarboxamide | C19H15N5OS

8-Methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID1059607

More details:






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

4-Quinolinecarboxamide, 8-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridinyl)- [ACD/Index Name]
8-Methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
8-Méthyl-N-(5-méthyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
8-Methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
8-Methyl-2-pyridin-4-yl-quinoline-4-carboxylic acid (5-methyl-[1,3,4]thiadiazol-2-yl)-amide
8-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
8-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide
c19h15n5os
MFCD05999932

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

ZINC01073892 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.11
ACD/KOC (pH 5.5): 604.64
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 11.50
ACD/KOC (pH 7.4): 126.15
Polar Surface Area: 109 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 262.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  27.74
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.657E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -18.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7404
   Biowin2 (Non-Linear Model)     :   0.5210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   3.3759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1213
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5977
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 21.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  5.08E+008 
   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 =  15.9448 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.050 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    :  2.447E+004
      Log Koc:  4.389 

 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 = 1.355 (BCF = 22.67)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+017  hours   (8.387E+015 days)
    Half-Life from Model Lake : 2.196E+018  hours   (9.149E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       3.05e-009       16.1         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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