ChemSpider 2D Image | S-Allyl propanethioate | C6H10OS

S-Allyl propanethioate

  • Molecular FormulaC6H10OS
  • Average mass130.208 Da
  • Monoisotopic mass130.045242 Da
  • ChemSpider ID55843

More details:






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

2VS2U1 [WLN]
41820-22-8 [RN]
Propanethioate de S-allyle [French] [ACD/IUPAC Name]
Propanethioic acid, S-2-propen-1-yl ester [ACD/Index Name]
Propanethioic acid, S-2-propenyl ester
S-2-Propenyl propanethioate
S-Allyl propanethioate [ACD/IUPAC Name]
S-Allyl-propanthioat [German] [ACD/IUPAC Name]
1-(prop-2-en-1-ylsulfanyl)propan-1-one
FEMA 3329
More...

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

95HUD1BW6G [DBID]
FEMA No. 3329 [DBID]
UNII:95HUD1BW6G [DBID]
UNII-95HUD1BW6G [DBID]
ZINC01850438 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 151.4±19.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 48.3±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.66
ACD/KOC (pH 5.5): 364.91
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.66
ACD/KOC (pH 7.4): 364.91
Polar Surface Area: 42 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.95  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4266
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5176.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.4331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 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):  115 Pa (0.863 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.42E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3603 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.966 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): 1.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.08
      Log Koc:  1.448 

 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 = 0.502 (BCF = 3.174)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.294  hours
    Half-Life from Model Lake :      175.2  hours   (7.302 days)

 Removal In Wastewater Treatment:
    Total removal:               7.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                5.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            5.89         1000       
   Water     39.5            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.097           3.24e+003    0          
     Persistence Time: 271 hr




                    

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