ChemSpider 2D Image | 3-Mercaptopropanal | C3H6OS

3-Mercaptopropanal

  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID459695

More details:

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

20291-59-2 [RN]
2-Mercapto-Propion Aldehyde
3-Mercaptopropanal
3-Sulfanylpropanal [ACD/IUPAC Name]
3-Sulfanylpropanal [German] [ACD/IUPAC Name]
3-Sulfanylpropanal [French] [ACD/IUPAC Name]
Propanal, 3-mercapto- [ACD/Index Name]
MFCD24674202
MPR
propionaldehyde, 3-mercapto-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 150.0±23.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 44.5±22.6 °C
Index of Refraction: 1.450
Molar Refractivity: 24.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 65.80
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.51
Polar Surface Area: 56 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 89.4±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.329e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70664 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-006  atm-m3/mole
   Group Method:   5.87E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.079E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -3.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9143  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9542
   Biowin6 (MITI Non-Linear Model):   0.9714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0106
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  687 Pa (5.15 mm Hg)
  Log Koa (Koawin est  ): 4.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E-009 
       Octanol/air (Koa) model:  3.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-007 
       Mackay model           :  3.5E-007 
       Octanol/air (Koa) model:  2.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5338 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      947.9  hours   (39.5 days)
    Half-Life from Model Lake : 1.042E+004  hours   (434.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.443           3.11         1000       
   Water     47.3            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 343 hr

Click to predict properties on the Chemicalize site


Advertisement