ChemSpider 2D Image | Syn-Propanethial-S-oxide | C3H6OS


  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID390214

More details:

Featured data source

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

1-Sulfinylpropan [German] [ACD/IUPAC Name]
1-Sulfinylpropane [ACD/IUPAC Name]
1-Sulfinylpropane [French] [ACD/IUPAC Name]
32157-29-2 [RN]
lachrymatory factor
Propane, 1-sulfinyl- [ACD/Index Name]
Propanethial S-oxide
Syn-Propanethial-S-oxide [Wiki]
Thiopropanal S-oxide

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

C08389 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 101.0±23.0 °C at 760 mmHg
Vapour Pressure: 41.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 14.9±22.6 °C
Index of Refraction: 1.459
Molar Refractivity: 24.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 17 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 32.9±7.0 dyne/cm
Molar Volume: 90.9±7.0 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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.549e+005
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6547e+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 :   7.41E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.651E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -0.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4431
   Biowin6 (MITI Non-Linear Model):   0.5677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  360 Pa (2.7 mm Hg)
  Log Koa (Koawin est  ): -0.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  9.75E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-007 
       Mackay model           :  6.67E-007 
       Octanol/air (Koa) model:  7.8E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2511 E-12 cm3/molecule-sec
      Half-Life =     2.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.17
      Log Koc:  1.007 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.00741 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.044  hours
    Half-Life from Model Lake :         91  hours   (3.792 days)

 Removal In Wastewater Treatment:
    Total removal:              74.55  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.64  percent
    Total to Air:               73.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.1            60.4         1000       
   Water     60.1            360          1000       
   Soil      3.74            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 105 hr


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