InChI=1/C5H8OS/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

Molecular weight:	116.1814
Nominal mass:	116 Da
Average mass:	116.1814 Da
Monoisotopic mass:	116.029585 Da

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ACD/LogP:	1.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.6	ACD/LogD (pH 7.4):	1.6
ACD/BCF (pH 5.5):	9.74	ACD/BCF (pH 7.4):	9.74
ACD/KOC (pH 5.5):	177.53	ACD/KOC (pH 7.4):	177.53
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	42.37 Å²
Index of Refraction:	1.487	Molar Refractivity:	33.29 cm³
Molar Volume:	115.7 cm³	Polarizability:	13.2 10^-24cm³
Surface Tension:	31.3 dyne/cm	Density:	1.003 g/cm³
Flash Point:	65.7 °C	Enthalpy of Vaporization:	41.76 kJ/mol
Boiling Point:	181.4 °C at 760 mmHg	Vapour Pressure:	0.855 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6724
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -2.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3797
   Biowin6 (MITI Non-Linear Model):   0.3247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 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):  215 Pa (1.61 mm Hg)
  Log Koa (Koawin est  ): 4.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-008 
       Octanol/air (Koa) model:  2.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4336 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.0936 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.327 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.182 

 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 = 0.371 (BCF = 2.349)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.33  hours
    Half-Life from Model Lake :      235.8  hours   (9.825 days)

 Removal In Wastewater Treatment:
    Total removal:               4.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                2.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            9.6          1000       
   Water     40.6            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 305 hr

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S-methyl (2E)-but-2-enethioate

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