ChemSpider 2D Image | MFCD00044103 | C8H14O2S2

MFCD00044103

  • Molecular FormulaC8H14O2S2
  • Average mass206.326 Da
  • Monoisotopic mass206.043518 Da
  • ChemSpider ID76673

More details:






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

2,2'-Disulfandiylbis(2-methylpropanal) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(2-methylpropanal) [ACD/IUPAC Name]
2,2'-Disulfanediylbis(2-méthylpropanal) [French] [ACD/IUPAC Name]
MFCD00044103
Propanal, 2,2'-dithiobis[2-methyl- [ACD/Index Name]
15581-80-3 [RN]
2-methyl-2-[(2-methyl-1-oxopropan-2-yl)disulfanyl]propanal
diisobutyraldehyde disulfide
PROPANAL,2,2'-DITHIOBIS[2-METHYL-

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 250.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 92.1±13.2 °C
    Index of Refraction: 1.517
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.07
    ACD/KOC (pH 5.5): 660.56
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 61.07
    ACD/KOC (pH 7.4): 660.56
    Polar Surface Area: 85 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 183.3±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) =  1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  289.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  59.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
        Subcooled liquid VP: 0.00337 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1683
           log Kow used: 1.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16345 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.20E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.565E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.62  (KowWin est)
      Log Kaw used:  -6.883  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.503
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8507
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3636  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0580
       Biowin6 (MITI Non-Linear Model):   0.9494
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0945
     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):  0.449 Pa (0.00337 mm Hg)
      Log Koa (Koawin est  ): 8.503
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.68E-006 
           Octanol/air (Koa) model:  7.82E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000241 
           Mackay model           :  0.000534 
           Octanol/air (Koa) model:  0.00621 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 268.6415 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.667 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000387 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.4
          Log Koc:  1.057 
    
     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 = 0.546 (BCF = 3.519)
           log Kow used: 1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.628E+005  hours   (1.095E+004 days)
        Half-Life from Model Lake : 2.867E+006  hours   (1.195E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0226          0.956        1000       
       Water     33.3            900          1000       
       Soil      66.6            1.8e+003     1000       
       Sediment  0.0906          8.1e+003     0          
         Persistence Time: 988 hr
    
    
    
    
                        

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