ChemSpider 2D Image | 4-(1,3-Thiazol-2-yl)-3,5-thiomorpholinedione | C7H6N2O2S2

4-(1,3-Thiazol-2-yl)-3,5-thiomorpholinedione

  • Molecular FormulaC7H6N2O2S2
  • Average mass214.265 Da
  • Monoisotopic mass213.987061 Da
  • ChemSpider ID1230199

More details:

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

3,5-Thiomorpholinedione, 4-(2-thiazolyl)- [ACD/Index Name]
4-(1,3-Thiazol-2-yl)-3,5-thiomorpholindion [German] [ACD/IUPAC Name]
4-(1,3-Thiazol-2-yl)-3,5-thiomorpholinedione [ACD/IUPAC Name]
4-(1,3-Thiazol-2-yl)-3,5-thiomorpholinedione [French] [ACD/IUPAC Name]
338391-90-5 [RN]
MFCD01568295 [MDL number]

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

ZINC01404593 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 401.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.3±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.88
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.94
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.97
    Polar Surface Area: 104 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 75.8±3.0 dyne/cm
    Molar Volume: 136.9±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  958.4
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -10.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.4916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4052
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.0168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5429 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.93
      Log Koc:  1.567 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+009  hours   (4.787E+007 days)
    Half-Life from Model Lake : 1.253E+010  hours   (5.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.74e-005       11.9         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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