ChemSpider 2D Image | [1,3]Thiazolo[5,4-f]quinoline-8-carboxylic acid | C11H6N2O2S

[1,3]Thiazolo[5,4-f]quinoline-8-carboxylic acid

  • Molecular FormulaC11H6N2O2S
  • Average mass230.242 Da
  • Monoisotopic mass230.014999 Da
  • ChemSpider ID117504

More details:

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

[1,3]Thiazolo[5,4-f]chinolin-8-carbonsäure [German] [ACD/IUPAC Name]
[1,3]Thiazolo[5,4-f]quinoline-8-carboxylic acid [ACD/IUPAC Name]
Acide [1,3]thiazolo[5,4-f]quinoléine-8-carboxylique [French] [ACD/IUPAC Name]
Thiazolo[5,4-f]quinoline-8-carboxylic acid [ACD/Index Name]
79028-58-3 [RN]
83498-80-0 [RN]
Thiazolo(5,4-f)quinoline-8-carboxylic acid
thiazolo(5,4-f)quinolinecarboxylic acid
Tzqlca

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

Density: 1.6±0.1 g/cm3
Boiling Point: 468.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 237.0±24.6 °C
Index of Refraction: 1.817
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 88.8±3.0 dyne/cm
Molar Volume: 146.1±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-006 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):  31.13
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8148
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4452
   Biowin6 (MITI Non-Linear Model):   0.2544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 15.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5192 E-12 cm3/molecule-sec
      Half-Life =     3.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989
      Log Koc:  2.995 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+011  hours   (3.848E+010 days)
    Half-Life from Model Lake : 1.007E+013  hours   (4.198E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       2.88e-008       72.9         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 730 hr

Click to predict properties on the Chemicalize site


Advertisement