ChemSpider 2D Image | 2-(Methylthio)isobutyraldehyde | C5H10OS

2-(Methylthio)isobutyraldehyde

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID76881

More details:






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

16042-21-0 [RN]
2-(Methylthio)isobutyraldehyde
240-184-1 [EINECS]
2-Methyl-2-(methylsulfanyl)propanal [ACD/IUPAC Name]
2-Methyl-2-(methylsulfanyl)propanal [German] [ACD/IUPAC Name]
2-Méthyl-2-(méthylsulfanyl)propanal [French] [ACD/IUPAC Name]
2-Methyl-2-(methylthio)propanal
Propanal, 2-methyl-2-(methylthio)- [ACD/Index Name]
1631-84-1 [RN]
2-methyl-2-(methylthio) propionaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 140.5±23.0 °C at 760 mmHg
    Vapour Pressure: 6.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.8±3.0 kJ/mol
    Flash Point: 32.8±8.3 °C
    Index of Refraction: 1.457
    Molar Refractivity: 33.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.99
    ACD/KOC (pH 5.5): 154.00
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.99
    ACD/KOC (pH 7.4): 154.00
    Polar Surface Area: 42 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 29.7±3.0 dyne/cm
    Molar Volume: 122.4±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) =  0.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  151.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -36.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.72  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.148e+004
           log Kow used: 0.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  61331 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.28E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.693E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.79  (KowWin est)
      Log Kaw used:  -4.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.071
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7920
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7482  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7204  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8408
       Biowin6 (MITI Non-Linear Model):   0.9101
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3857
     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):  453 Pa (3.4 mm Hg)
      Log Koa (Koawin est  ): 5.071
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.62E-009 
           Octanol/air (Koa) model:  2.89E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.39E-007 
           Mackay model           :  5.29E-007 
           Octanol/air (Koa) model:  2.31E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.5815 E-12 cm3/molecule-sec
          Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.221 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.11
          Log Koc:  1.083 
    
     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: 0.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      498.4  hours   (20.77 days)
        Half-Life from Model Lake :       5528  hours   (230.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  percent
        Total to Air:                0.07  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.823           10.4         1000       
       Water     51.1            900          1000       
       Soil      48              1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 582 hr
    
    
    
    
                        

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