ChemSpider 2D Image | 2-Methoxy-5a,6,8,8a-tetrahydro-4H-thieno[3',4':4,5][1,3]thiazolo[3,2-a]pyrimidin-4-one 7,7-dioxide | C9H10N2O4S2

2-Methoxy-5a,6,8,8a-tetrahydro-4H-thieno[3',4':4,5][1,3]thiazolo[3,2-a]pyrimidin-4-one 7,7-dioxide

  • Molecular FormulaC9H10N2O4S2
  • Average mass274.317 Da
  • Monoisotopic mass274.008209 Da
  • ChemSpider ID21278839

More details:

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

2-Methoxy-5a,6,8,8a-tetrahydro-4H-thieno[3',4':4,5][1,3]thiazolo[3,2-a]pyrimidin-4-on-7,7-dioxid [German] [ACD/IUPAC Name]
2-Methoxy-5a,6,8,8a-tetrahydro-4H-thieno[3',4':4,5][1,3]thiazolo[3,2-a]pyrimidin-4-one 7,7-dioxide [ACD/IUPAC Name]
4H-Thieno[3',4':4,5]thiazolo[3,2-a]pyrimidin-4-one, 5a,6,8,8a-tetrahydro-2-methoxy-, 7,7-dioxide [ACD/Index Name]
7,7-Dioxyde de 2-méthoxy-5a,6,8,8a-tétrahydro-4H-thiéno[3',4':4,5][1,3]thiazolo[3,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
6-methoxy-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[1,2][1,3]thiazolo[3,4-a]pyrimidin-8-one
6-Methoxy-2,2-dioxo-2,3,3a,8a-tetrahydro-1H-2λ*6*,8-dithia-3b,7-diaza-cyclopenta[a]inden-4-one
933624-08-9 [RN]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 554.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.1±32.9 °C
    Index of Refraction: 1.816
    Molar Refractivity: 63.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.77
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.36
    ACD/LogD (pH 7.4): -1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.36
    Polar Surface Area: 110 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 83.7±7.0 dyne/cm
    Molar Volume: 145.2±7.0 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) =  -2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  7.256e+004
       log Kow used: -2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.26  (KowWin est)
  Log Kaw used:  -13.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4797
   Biowin2 (Non-Linear Model)     :   0.1646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0951
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3033
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0291 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.17
      Log Koc:  1.558 

 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: -2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+012  hours   (7.189E+010 days)
    Half-Life from Model Lake : 1.882E+013  hours   (7.843E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.58e-008       3.88         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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