ChemSpider 2D Image | 3-(Allyloxy)tetrahydrothiophene 1,1-dioxide | C7H12O3S

3-(Allyloxy)tetrahydrothiophene 1,1-dioxide

  • Molecular FormulaC7H12O3S
  • Average mass176.233 Da
  • Monoisotopic mass176.050720 Da
  • ChemSpider ID2080410

More details:

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

1,1-Dioxyde de 3-(allyloxy)tétrahydrothiophène [French] [ACD/IUPAC Name]
3-(ALLYLOXY)TETRAHYDRO-1H-1λ6-THIOPHENE-1,1-DIONE
3-(Allyloxy)tetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Allyloxy)tetrahydrothiophene 1,1-dioxide [ACD/IUPAC Name]
35309-86-5 [RN]
Allyl 1,1-dioxidotetrahydrothiophen-3-yl ether
Thiophene, tetrahydro-3-(2-propen-1-yloxy)-, 1,1-dioxide [ACD/Index Name]
1,1-dioxidotetrahydrothiophen-3-yl prop-2-en-1-yl ether
3-(AllYl-Oxy)Tetrahydro-1H-1λ6-Thiophene-1,1-Dione
3-(prop-2-en-1-yloxy)-1
More...

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

MFCD00087476 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 335.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 156.8±25.9 °C
    Index of Refraction: 1.489
    Molar Refractivity: 42.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.99
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.99
    Polar Surface Area: 52 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 38.2±5.0 dyne/cm
    Molar Volume: 148.0±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00544  (Modified Grain method)
    Subcooled liquid VP: 0.0118 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):  9.009e+004
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1349e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -5.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3163
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3289
   Biowin6 (MITI Non-Linear Model):   0.1717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0637
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 5.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  4.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  3.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8299 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.51
      Log Koc:  1.097 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+004  hours   (434.2 days)
    Half-Life from Model Lake : 1.138E+005  hours   (4741 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.414           3.83         1000       
   Water     45.7            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 378 hr

    Click to predict properties on the Chemicalize site


    Advertisement