ChemSpider 2D Image | MFCD09865622 | C7H10O2S

MFCD09865622

  • Molecular FormulaC7H10O2S
  • Average mass158.218 Da
  • Monoisotopic mass158.040146 Da
  • ChemSpider ID239518

More details:

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

7,7-Dioxyde de 7-thiabicyclo[4.2.0]oct-1(8)-ène [French] [ACD/IUPAC Name]
7-Thiabicyclo(4.2.0)oct-1(8)-ene 7,7-dioxide
7-Thiabicyclo[4.2.0]oct-1(8)-en-7,7-dioxid [German] [ACD/IUPAC Name]
7-Thiabicyclo[4.2.0]oct-1(8)-ene 7,7-dioxide [ACD/IUPAC Name]
7-Thiabicyclo[4.2.0]oct-8-ene, 7,7-dioxide [ACD/Index Name]
MFCD09865622
{7-Thiabicyclo[4.2.0]oct-8-ene,} 7,7-dioxide
1194-69-0 [RN]
1197-30-4 [RN]
7-THIABICYCLO[4.2.0]OCT-1(8)-ENE 7,7-DIOXIDE; {7-THIABICYCLO[4.2.0]OCT-8-ENE,} 7,7-DIOXIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS126567 [DBID]
AIDS-126567 [DBID]
NSC 116539 [DBID]
NSC116539 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 241.8±12.2 °C
Index of Refraction: 1.557
Molar Refractivity: 38.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 65.88
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 65.88
Polar Surface Area: 43 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 120.7±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00898  (Modified Grain method)
    Subcooled liquid VP: 0.0176 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):  2.361e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.6818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3390
   Biowin6 (MITI Non-Linear Model):   0.2321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3220
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 3.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  1.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  1.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4994 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.4
      Log Koc:  2.128 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.38  hours   (2.141 days)
    Half-Life from Model Lake :        666  hours   (27.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           1.54         1000       
   Water     47.4            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 314 hr

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