ChemSpider 2D Image | 4-Thioxo-1,4-dihydro-2-quinolinecarboxylic acid | C10H7NO2S

4-Thioxo-1,4-dihydro-2-quinolinecarboxylic acid

  • Molecular FormulaC10H7NO2S
  • Average mass205.233 Da
  • Monoisotopic mass205.019745 Da
  • ChemSpider ID2299851

More details:

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

2-Quinolinecarboxylic acid, 1,4-dihydro-4-thioxo- [ACD/Index Name]
4-Thioxo-1,4-dihydro-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
4-Thioxo-1,4-dihydro-2-quinolinecarboxylic acid [ACD/IUPAC Name]
Acide 4-thioxo-1,4-dihydro-2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
135025-53-5 [RN]
2-Quinolinecarboxylic acid, 4-mercapto-
4-SULFANYLQUINOLINE-2-CARBOXYLIC ACID
4-Thiokynurenic acid
Thiokynurenate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 355.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 169.0±30.7 °C
Index of Refraction: 1.738
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 81.9±5.0 dyne/cm
Molar Volume: 137.5±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  2.32e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14074 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 :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4888
   Biowin2 (Non-Linear Model)     :   0.2369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8288  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2898
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 8.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.000134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9443 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.328E+006  hours   (1.387E+005 days)
    Half-Life from Model Lake : 3.631E+007  hours   (1.513E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00725         3.59         1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 591 hr

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