ChemSpider 2D Image | 3-(Methylsulfanyl)benzaldehyde | C8H8OS

3-(Methylsulfanyl)benzaldehyde

  • Molecular FormulaC8H8OS
  • Average mass152.214 Da
  • Monoisotopic mass152.029587 Da
  • ChemSpider ID10781615

More details:

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

3-(Methylsulfanyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(Methylsulfanyl)benzaldehyde [ACD/IUPAC Name]
3-(Méthylsulfanyl)benzaldéhyde [French] [ACD/IUPAC Name]
73771-35-4 [RN]
Benzaldehyde, 3-(methylthio)- [ACD/Index Name]
[73771-35-4] [RN]
3-(methylthio)benzaldehyde
3-methylsulfanylbenzaldehyde
MFCD09864229 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 254.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 122.2±8.3 °C
    Index of Refraction: 1.578
    Molar Refractivity: 44.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.38
    ACD/KOC (pH 5.5): 391.26
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.38
    ACD/KOC (pH 7.4): 391.26
    Polar Surface Area: 42 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 43.4±5.0 dyne/cm
    Molar Volume: 133.7±5.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0195  (Modified Grain method)
    Subcooled liquid VP: 0.0209 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):  788.4
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  826.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-007  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.954E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7040
   Biowin6 (MITI Non-Linear Model):   0.7982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4974
 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):  2.79 Pa (0.0209 mm Hg)
  Log Koa (Koawin est  ): 7.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  3.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-005 
       Mackay model           :  8.61E-005 
       Octanol/air (Koa) model:  0.000251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3150 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.010 

 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 = 1.079 (BCF = 12.01)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      540.3  hours   (22.51 days)
    Half-Life from Model Lake :       5998  hours   (249.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.989           10.6         1000       
   Water     28.4            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 443 hr

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