ChemSpider 2D Image | thiopropionic acid | C3H6OS

thiopropionic acid

  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID67263

More details:

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

1892-31-5 [RN]
217-577-1 [EINECS]
Propanethioic acid [ACD/Index Name]
Propanethioic S-acid [ACD/IUPAC Name]
Propanthio-S-säure [German] [ACD/IUPAC Name]
S-Acide de propanethioïque [French] [ACD/IUPAC Name]
thiopropionic acid
2-methylthioacetic acid
2-METHYLTHIOACETIC ACID|PROPANETHIOIC S-ACID
3-Thiopropanoic acid
More...

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

NSC74249 [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: 109.4±9.0 °C at 760 mmHg
Vapour Pressure: 24.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 19.9±18.7 °C
Index of Refraction: 1.448
Molar Refractivity: 23.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.90
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 89.2±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.622e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -1.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.578
      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)    :   0.4938
   Biowin6 (MITI Non-Linear Model):   0.5920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  1.26E+003 Pa (9.46 mm Hg)
  Log Koa (Koawin est  ): 2.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-009 
       Octanol/air (Koa) model:  9.29E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.59E-008 
       Mackay model           :  1.9E-007 
       Octanol/air (Koa) model:  7.43E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1309 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000276 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.983  hours
    Half-Life from Model Lake :      112.1  hours   (4.673 days)

 Removal In Wastewater Treatment:
    Total removal:              13.12  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               11.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.67            19.6         1000       
   Water     52.9            360          1000       
   Soil      38.3            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 171 hr

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