ChemSpider 2D Image | 3-(Cyclohexyloxy)tetrahydrothiophene 1,1-dioxide | C10H18O3S

3-(Cyclohexyloxy)tetrahydrothiophene 1,1-dioxide

  • Molecular FormulaC10H18O3S
  • Average mass218.313 Da
  • Monoisotopic mass218.097672 Da
  • ChemSpider ID3777793

More details:

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

1,1-Dioxyde de 3-(cyclohexyloxy)tétrahydrothiophène [French] [ACD/IUPAC Name]
3-(Cyclohexyloxy)tetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Cyclohexyloxy)tetrahydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Cyclohexyl 1,1-dioxidotetrahydrothiophen-3-yl ether
Thiophene, 3-(cyclohexyloxy)tetrahydro-, 1,1-dioxide [ACD/Index Name]
22179-12-0 [RN]
3-cyclohexyloxythiolane-1,1-dione
MFCD00456648

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 384.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 186.6±25.9 °C
    Index of Refraction: 1.508
    Molar Refractivity: 54.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.52
    ACD/KOC (pH 5.5): 118.25
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.52
    ACD/KOC (pH 7.4): 118.25
    Polar Surface Area: 52 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 41.8±5.0 dyne/cm
    Molar Volume: 183.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000171  (Modified Grain method)
    Subcooled liquid VP: 0.000714 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):  3353
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2963
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2468
   Biowin6 (MITI Non-Linear Model):   0.0953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3024
 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):  0.0952 Pa (0.000714 mm Hg)
  Log Koa (Koawin est  ): 6.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  9.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  7.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8014 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.19
      Log Koc:  1.904 

 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 = 0.220 (BCF = 1.66)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8400  hours   (350 days)
    Half-Life from Model Lake : 9.176E+004  hours   (3823 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.313           5.26         1000       
   Water     44.9            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 690 hr

    Click to predict properties on the Chemicalize site


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