ChemSpider 2D Image | 2,2-Dimethyl-1,6,2-oxathiasilocan-8-one | C7H14O2SSi

2,2-Dimethyl-1,6,2-oxathiasilocan-8-one

  • Molecular FormulaC7H14O2SSi
  • Average mass190.335 Da
  • Monoisotopic mass190.048370 Da
  • ChemSpider ID494478

More details:






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

1-Oxa-6-thia-2-silacyclooctan-8-one, 2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-1,6,2-oxathiasilocan-8-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,6,2-oxathiasilocan-8-one [ACD/IUPAC Name]
2,2-Diméthyl-1,6,2-oxathiasilocan-8-one [French] [ACD/IUPAC Name]
2,2-Dimethyl-1-oxa-2-sila-6-thiacyclooctanone-8

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 234.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.4±25.4 °C
Index of Refraction: 1.482
Molar Refractivity: 51.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 52 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 179.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00256  (Modified Grain method)
    Subcooled liquid VP: 0.00701 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):  2300
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -3.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6569
   Biowin2 (Non-Linear Model)     :   0.5759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2256
   Biowin6 (MITI Non-Linear Model):   0.1209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1969
 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):  0.935 Pa (0.00701 mm Hg)
  Log Koa (Koawin est  ): 4.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  1.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  8.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8952 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.7
      Log Koc:  2.136 

 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 = 0.498 (BCF = 3.145)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.62  hours   (1.692 days)
    Half-Life from Model Lake :      558.8  hours   (23.28 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             16.1         1000       
   Water     37.5            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 359 hr




                    

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