ChemSpider 2D Image | 4,6-Dihydrothieno[3,4-d][1,2]oxazole 5,5-dioxide | C5H5NO3S

4,6-Dihydrothieno[3,4-d][1,2]oxazole 5,5-dioxide

  • Molecular FormulaC5H5NO3S
  • Average mass159.163 Da
  • Monoisotopic mass158.999008 Da
  • ChemSpider ID9161720

More details:

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

4,6-Dihydrothieno[3,4-d][1,2]oxazol-5,5-dioxid [German] [ACD/IUPAC Name]
4,6-Dihydrothieno[3,4-d][1,2]oxazole 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 4,6-dihydrothiéno[3,4-d][1,2]oxazole [French] [ACD/IUPAC Name]
Thieno[3,4-d]isoxazole, 4,6-dihydro-, 5,5-dioxide [ACD/Index Name]
146697-42-9 [RN]
4,6-dihydrothieno[3,4-d]isoxazole 5,5-dioxide
MFCD18833126
Thieno[3,4-d]isoxazole, 4,6-dihydro-, 5,5-dioxide (9CI)
THIENO[3,4-D]ISOXAZOLE,4,6-DIHYDRO-,5,5-DIOXIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 469.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 237.7±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 33.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.92
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.92
Polar Surface Area: 69 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 101.1±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00322  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  7.791e+005
       log Kow used: -1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3442e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6718
   Biowin2 (Non-Linear Model)     :   0.6789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7260
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 5.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  1.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8738 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130
      Log Koc:  2.114 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.807E+005  hours   (1.586E+004 days)
    Half-Life from Model Lake : 4.154E+006  hours   (1.731E+005 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       0.0435          6.96         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 561 hr

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