ChemSpider 2D Image | 2,3-epithiopropyl methacrylate | C7H10O2S

2,3-epithiopropyl methacrylate

  • Molecular FormulaC7H10O2S
  • Average mass158.218 Da
  • Monoisotopic mass158.040146 Da
  • ChemSpider ID92995

More details:

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

1281329 [Beilstein]
2,3-epithiopropyl methacrylate
2-Propenoic acid, 2-methyl-, thiiranylmethyl ester [ACD/Index Name]
2-Thiiranylmethylmethacrylat [German] [ACD/IUPAC Name]
3139-91-1 [RN]
Méthacrylate de 2-thiiranylméthyle [French] [ACD/IUPAC Name]
T3STJ B1VOY1&U1 [WLN]
Thiiran-2-ylmethyl methacrylate [ACD/IUPAC Name]
Thiiranylmethyl 2-methyl-2-propenoate
2-Thiiranylmethyl methacrylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 228.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 100.5±7.9 °C
Index of Refraction: 1.519
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.97
ACD/KOC (pH 5.5): 217.91
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.97
ACD/KOC (pH 7.4): 217.91
Polar Surface Area: 52 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 138.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.319  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2630
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2311.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -4.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9897  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6796
   Biowin6 (MITI Non-Linear Model):   0.7345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7267
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  38.9 Pa (0.292 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-008 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-006 
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3012 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 4.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.99
      Log Koc:  1.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.752E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.537  years  
  Kb Half-Life at pH 7:     125.369  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.584 (BCF = 3.833)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        815  hours   (33.96 days)
    Half-Life from Model Lake :       8997  hours   (374.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           7.8          1000       
   Water     35.8            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0943          3.24e+003    0          
     Persistence Time: 399 hr

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