ChemSpider 2D Image | Allyl thioacetate | C5H8OS

Allyl thioacetate

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID315700

More details:

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

23973-51-5 [RN]
Allyl thioacetate
Éthanethioate de S-allyle [French] [ACD/IUPAC Name]
Ethanethioic acid, S-2-propen-1-yl ester [ACD/Index Name]
S-2-Propen-1-yl ethanethioate
S-Allyl ethanethioate [ACD/IUPAC Name]
S-Allyl-ethanthioat [German] [ACD/IUPAC Name]
1-(PROP-2-EN-1-YLSULFANYL)ETHAN-1-ONE
1-(PROP-2-EN-1-YLSULFANYL)ETHANONE
Allylthioacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS130694 [DBID]
AIDS-130694 [DBID]
NCI60_004770 [DBID]
NSC609696 [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: 132.0±19.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 30.5±15.0 °C
Index of Refraction: 1.474
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.05
ACD/KOC (pH 5.5): 206.72
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.05
ACD/KOC (pH 7.4): 206.72
Polar Surface Area: 42 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 117.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.265e+004
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.166E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -2.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.545
      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)    :   0.4349
   Biowin6 (MITI Non-Linear Model):   0.4271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 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):  319 Pa (2.39 mm Hg)
  Log Koa (Koawin est  ): 3.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-009 
       Octanol/air (Koa) model:  8.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-007 
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  6.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2314 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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 = 0.123 (BCF = 1.329)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.805  hours
    Half-Life from Model Lake :      186.4  hours   (7.768 days)

 Removal In Wastewater Treatment:
    Total removal:               5.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                4.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            6.05         1000       
   Water     45.7            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.093           3.24e+003    0          
     Persistence Time: 256 hr

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