ChemSpider 2D Image | 3-Isopropyltetrahydrothieno[3,4-d][1,3]oxazole-2(3H)-thione 5,5-dioxide | C8H13NO3S2

3-Isopropyltetrahydrothieno[3,4-d][1,3]oxazole-2(3H)-thione 5,5-dioxide

  • Molecular FormulaC8H13NO3S2
  • Average mass235.324 Da
  • Monoisotopic mass235.033676 Da
  • ChemSpider ID2926814

More details:

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

3-Isopropyltetrahydrothieno[3,4-d][1,3]oxazol-2(3H)-thion-5,5-dioxid [German] [ACD/IUPAC Name]
3-Isopropyltetrahydrothieno[3,4-d][1,3]oxazole-2(3H)-thione 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 3-isopropyltétrahydrothiéno[3,4-d][1,3]oxazole-2(3H)-thione [French] [ACD/IUPAC Name]
Thieno[3,4-d]oxazole-2(3H)-thione, tetrahydro-3-(1-methylethyl)-, 5,5-dioxide [ACD/Index Name]
3-(propan-2-yl)-2-sulfanylidene-hexahydro-1,5??,3-[1??]thieno[3,4-d][1,3]oxazole-5,5-dione
3-(propan-2-yl)-2-sulfanylidene-hexahydro-5??-thieno[3,4-d][1,3]oxazole-5,5-dione
443652-21-9 [RN]
MFCD00656687

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±30.7 °C
Index of Refraction: 1.608
Molar Refractivity: 56.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.58
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.58
Polar Surface Area: 87 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 163.4±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 3.01E-005 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):  7.819e+004
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1853.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -8.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.6630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3500
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 7.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  8.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.000703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3600 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0414 (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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.257E+006  hours   (1.774E+005 days)
    Half-Life from Model Lake : 4.644E+007  hours   (1.935E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00299         2.24         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 965 hr

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