ChemSpider 2D Image | 3-(prop-2-ene-1-sulfinyl)-propene-1-thiol | C6H10OS2

3-(prop-2-ene-1-sulfinyl)-propene-1-thiol

  • Molecular FormulaC6H10OS2
  • Average mass162.273 Da
  • Monoisotopic mass162.017303 Da
  • ChemSpider ID7822391

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E)-3-[(R)-Allylsulfinyl]-1-propen-1-thiol [German] [ACD/IUPAC Name]
(1E)-3-[(R)-Allylsulfinyl]-1-propene-1-thiol [ACD/IUPAC Name]
(1E)-3-[(R)-Allylsulfinyl]-1-propène-1-thiol [French] [ACD/IUPAC Name]
1-Propene-1-thiol, 3-[(R)-(1R)-2-propen-1-ylsulfinyl]-, (1E)- [ACD/Index Name]
3-(prop-2-ene-1-sulfinyl)-propene-1-thiol
(1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol
AJ3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 156.5±27.9 °C
Index of Refraction: 1.578
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 97.88
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 49.77
Polar Surface Area: 75 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 139.8±3.0 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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00584  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.462e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3592
   Biowin6 (MITI Non-Linear Model):   0.2392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5204
 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):  0.816 Pa (0.00612 mm Hg)
  Log Koa (Koawin est  ): 6.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.7704 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 197.3704 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.650 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.768750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    15.550 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    11.766 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.312E+004  hours   (3047 days)
    Half-Life from Model Lake : 7.978E+005  hours   (3.324E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0992          1.24         1000       
   Water     42.9            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0801          3.24e+003    0          
     Persistence Time: 423 hr

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