ChemSpider 2D Image | AS-605240 | C12H7N3O2S

AS-605240

  • Molecular FormulaC12H7N3O2S
  • Average mass257.268 Da
  • Monoisotopic mass257.025909 Da
  • ChemSpider ID8553194

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(6-Chinoxalinylmethylen)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-(6-Quinoxalinylmethylene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-(6-Quinoxalinylméthylène)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE
2,4-Thiazolidinedione, 5-(6-quinoxalinylmethylene)-, (5E)- [ACD/Index Name]
648450-29-7 [RN]
8GRW063UT7
AS-605240
(5E)-5-(6-quinoxalinylmethylene)thiazolidine-2,4-dione
(5E)-5-(6-quinoxalinylmethylidene)thiazolidine-2,4-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.792
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.82
    ACD/KOC (pH 5.5): 150.57
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 2.67
    ACD/KOC (pH 7.4): 51.39
    Polar Surface Area: 97 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 86.7±3.0 dyne/cm
    Molar Volume: 165.6±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-012  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  3904
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13728 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.237E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.3442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0060
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2854
 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):  7.91E-008 Pa (5.93E-010 mm Hg)
  Log Koa (Koawin est  ): 10.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  0.00807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1953 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.8
      Log Koc:  2.459 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+008  hours   (7.089E+006 days)
    Half-Life from Model Lake : 1.856E+009  hours   (7.733E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       0.1             4.02         1000       
   Water     44.4            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 846 hr

    Click to predict properties on the Chemicalize site


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