ChemSpider 2D Image | 3-(4-Methoxybenzyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-imine 5,5-dioxide | C13H16N2O3S2

3-(4-Methoxybenzyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-imine 5,5-dioxide

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID11878633

More details:

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

3-(4-Methoxybenzyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-imin-5,5-dioxid [German] [ACD/IUPAC Name]
3-(4-Methoxybenzyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-imine 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 3-(4-méthoxybenzyl)tétrahydrothiéno[3,4-d][1,3]thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
Thieno[3,4-d]thiazol-2(3H)-imine, tetrahydro-3-[(4-methoxyphenyl)methyl]-, 5,5-dioxide [ACD/Index Name]
3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
5-imino-4-[(4-methoxyphenyl)methyl]-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-azapentalene-2,2-dione
896845-15-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 540.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.33
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.06
    ACD/KOC (pH 5.5): 28.49
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.47
    ACD/KOC (pH 7.4): 66.08
    Polar Surface Area: 104 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 204.4±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-007 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):  3608
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2166.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.6944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0199
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3843
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4417 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4520
      Log Koc:  3.655 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.482E+011  hours   (3.534E+010 days)
    Half-Life from Model Lake : 9.253E+012  hours   (3.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.12e-008       1.9          1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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