ChemSpider 2D Image | Propyl ethynyl sulfoxide | C5H8OS

Propyl ethynyl sulfoxide

  • Molecular FormulaC5H8OS
  • Average mass116.181 Da
  • Monoisotopic mass116.029587 Da
  • ChemSpider ID128406

More details:

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

1-(Ethinylsulfinyl)propan [German] [ACD/IUPAC Name]
1-(Ethynylsulfinyl)propane [ACD/IUPAC Name]
1-(Éthynylsulfinyl)propane [French] [ACD/IUPAC Name]
Propane, 1-(ethynylsulfinyl)- [ACD/Index Name]
Propyl ethynyl sulfoxide
1-(ETHYNESULFINYL)PROPANE
1-(Propylsulfinyl)acetylene
121564-27-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 198.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 73.6±22.6 °C
Index of Refraction: 1.524
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.32
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.32
Polar Surface Area: 36 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 104.3±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.354  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.884e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6289e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 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)    :   0.4658
   Biowin6 (MITI Non-Linear Model):   0.5125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  43.2 Pa (0.324 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-006 
       Mackay model           :  5.56E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2769 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.37
      Log Koc:  1.482 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       3364  hours   (140.2 days)
    Half-Life from Model Lake : 3.679E+004  hours   (1533 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.436           3.32         1000       
   Water     47.3            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 352 hr

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