ChemSpider 2D Image | S-METHYL THIOACRYLATE | C4H6OS

S-METHYL THIOACRYLATE

  • Molecular FormulaC4H6OS
  • Average mass102.155 Da
  • Monoisotopic mass102.013931 Da
  • ChemSpider ID472927

More details:

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

2-Propènethioate de S-méthyle [French] [ACD/IUPAC Name]
2-Propenethioic acid, S-methyl ester [ACD/Index Name]
5883-16-9 [RN]
S-Methyl 2-propenethioate [ACD/IUPAC Name]
S-METHYL THIOACRYLATE
S-Methyl-2-propenthioat [German] [ACD/IUPAC Name]

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

I79GYH3354 [DBID]
UNII:I79GYH3354 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 156.5±7.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 52.7±11.7 °C
Index of Refraction: 1.474
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 114.96
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.31
ACD/KOC (pH 7.4): 114.96
Polar Surface Area: 42 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 100.7±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.683e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.830E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -2.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.4211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  897 Pa (6.73 mm Hg)
  Log Koa (Koawin est  ): 3.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-009 
       Octanol/air (Koa) model:  1.74E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.67E-007 
       Octanol/air (Koa) model:  1.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7626 E-12 cm3/molecule-sec
      Half-Life =     0.994 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.02  hours
    Half-Life from Model Lake :      292.2  hours   (12.18 days)

 Removal In Wastewater Treatment:
    Total removal:               3.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.3             20.7         1000       
   Water     44.2            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 309 hr

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