ChemSpider 2D Image | Allyl propanedithioate | C6H10S2

Allyl propanedithioate

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID480922

More details:

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

Allyl propane(dithioate) [ACD/IUPAC Name]
Allyl propanedithioate
Allyl-propan(dithioat) [German] [ACD/IUPAC Name]
Propane(dithioate) d'allyle [French] [ACD/IUPAC Name]
Propane(dithioic) acid, 2-propen-1-yl ester [ACD/Index Name]
Allyl dithiopropanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 189.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 68.5±21.5 °C
Index of Refraction: 1.546
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.31
ACD/KOC (pH 5.5): 464.18
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.31
ACD/KOC (pH 7.4): 464.18
Polar Surface Area: 57 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 141.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.228  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1135
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1192.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.866E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -1.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.3246
 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):  28 Pa (0.21 mm Hg)
  Log Koa (Koawin est  ): 3.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  7.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-006 
       Mackay model           :  8.57E-006 
       Octanol/air (Koa) model:  5.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6013 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 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): 6.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.33
      Log Koc:  1.548 

 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 = 0.960 (BCF = 9.123)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.839  hours
    Half-Life from Model Lake :      121.5  hours   (5.061 days)

 Removal In Wastewater Treatment:
    Total removal:              34.11  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:               32.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.2             5.37         1000       
   Water     43.2            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 160 hr


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