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Search term: MF = 'C_{12}H_{8}O_{3}S'
ChemSpider 2D Image | Dibenzo[c,e][1,2]oxathiine 6,6-dioxide | C12H8O3S

Dibenzo[c,e][1,2]oxathiine 6,6-dioxide

  • Molecular FormulaC12H8O3S
  • Average mass232.255 Da
  • Monoisotopic mass232.019409 Da
  • ChemSpider ID3527064

More details:

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

6,6-Dioxyde de dibenzo[c,e][1,2]oxathiine [French] [ACD/IUPAC Name]
Dibenz[c,e][1,2]oxathiin, 6,6-dioxide [ACD/Index Name]
Dibenzo[c,e][1,2]oxathiin-6,6-dioxid [German] [ACD/IUPAC Name]
Dibenzo[c,e][1,2]oxathiine 6,6-dioxide [ACD/IUPAC Name]
4371-25-9 [RN]
8-oxa-9??-thiatricyclo[8.4.0.02,?]tetradeca-1(14),2,4,6,10,12-hexaene-9,9-dione
8-oxa-9??-thiatricyclo[8.4.0.0²,?]tetradeca-1(14),2,4,6,10,12-hexaene-9,9-dione
8-oxa-9λ⁶-thiatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaene-9,9-dione
Dibenz(c,e)(1,2)oxathiin 6,6-dioxide
SS-5176

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

Density: 1.4±0.1 g/cm3
Boiling Point: 438.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 219.0±21.2 °C
Index of Refraction: 1.654
Molar Refractivity: 60.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.44
ACD/KOC (pH 5.5): 1067.67
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.44
ACD/KOC (pH 7.4): 1067.67
Polar Surface Area: 52 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 163.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  7.289
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.283E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6370
   Biowin2 (Non-Linear Model)     :   0.4282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0869
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  4.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.00391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0866 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6440
      Log Koc:  3.809 

 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 = 1.553 (BCF = 35.7)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8581  hours   (357.5 days)
    Half-Life from Model Lake : 9.374E+004  hours   (3906 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           16           1000       
   Water     16.9            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.33            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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