ChemSpider 2D Image | 3-(isothiocyanatomethyl)-1??-thiolane-1,1-dione | C6H9NO2S2

3-(isothiocyanatomethyl)-1??-thiolane-1,1-dione

  • Molecular FormulaC6H9NO2S2
  • Average mass191.271 Da
  • Monoisotopic mass191.007462 Da
  • ChemSpider ID2052656

More details:

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

1,1-Dioxyde de 3-(isothiocyanatométhyl)tétrahydrothiophène [French] [ACD/IUPAC Name]
3-(isothiocyanatomethyl)-1??-thiolane-1,1-dione
3-(Isothiocyanatomethyl)tetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide [ACD/IUPAC Name]
85109-45-1 [RN]
Thiophene, tetrahydro-3-(isothiocyanatomethyl)-, 1,1-dioxide [ACD/Index Name]
(1,1-dioxothiolan-3-yl)methanisothiocyanate
3-(isothiocyanatomethyl)-1λ6-thiolane-1,1-dione
3-(isothiocyanatomethyl)thiolane 1,1-dioxide
3-Isothiocyanatomethyl-tetrahydro-thiophene 1,1-dioxide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 430.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 214.0±21.2 °C
    Index of Refraction: 1.630
    Molar Refractivity: 47.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.03
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.62
    ACD/KOC (pH 5.5): 69.29
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.62
    ACD/KOC (pH 7.4): 69.29
    Polar Surface Area: 87 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 134.2±7.0 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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  1.351e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.029E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6565
   Biowin2 (Non-Linear Model)     :   0.5727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5415
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 5.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  9.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  7.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8334 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.25
      Log Koc:  1.261 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2978  hours   (124.1 days)
    Half-Life from Model Lake : 3.261E+004  hours   (1359 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            16.2         1000       
   Water     43.7            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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