ChemSpider 2D Image | 3-(Methylthio)hexanal | C7H14OS

3-(Methylthio)hexanal

  • Molecular FormulaC7H14OS
  • Average mass146.251 Da
  • Monoisotopic mass146.076538 Da
  • ChemSpider ID2284010

More details:

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

1851783 [Beilstein]
253-929-0 [EINECS]
3-(Methylsulfanyl)hexanal [ACD/IUPAC Name]
3-(Methylsulfanyl)hexanal [German] [ACD/IUPAC Name]
3-(Méthylsulfanyl)hexanal [French] [ACD/IUPAC Name]
3-(Methylthio)hexanal [ACD/IUPAC Name]
38433-74-8 [RN]
Hexanal, 3-(methylthio)- [ACD/Index Name]
VH1Y3&S1 [WLN]
FEMA 3877
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1U9V3213BJ [DBID]
UNII:1U9V3213BJ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1102 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 38433748; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 38433748; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 38(3), 1990, 792-795.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 76.9±8.3 °C
Index of Refraction: 1.460
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.53
ACD/KOC (pH 5.5): 313.16
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.53
ACD/KOC (pH 7.4): 313.16
Polar Surface Area: 42 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 155.7±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.331  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2235
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4357.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -4.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7868
   Biowin6 (MITI Non-Linear Model):   0.9068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7116
 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):  40.4 Pa (0.303 mm Hg)
  Log Koa (Koawin est  ): 5.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-008 
       Octanol/air (Koa) model:  1.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-006 
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6997 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.25
      Log Koc:  1.734 

 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 = 0.695 (BCF = 4.954)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      315.9  hours   (13.16 days)
    Half-Life from Model Lake :       3548  hours   (147.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           2.58         1000       
   Water     34.4            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 398 hr

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