ChemSpider 2D Image | Allyl isopropyl sulfide | C6H12S

Allyl isopropyl sulfide

  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID454730

More details:

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

1-Propene, 3-[(1-methylethyl)thio]- [ACD/Index Name]
3-(Isopropylsulfanyl)-1-propen [German] [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-1-propène [French] [ACD/IUPAC Name]
3-(Isopropylsulfanyl)-1-propene [ACD/IUPAC Name]
3-(Isopropylsulfanyl)prop-1-ene
3-[(1-Methylethyl)thio]-1-propene
Allyl isopropyl sulfide
3-(propan-2-ylsulfanyl)prop-1-ene
50996-72-0 [RN]
5-Methyl-4-thia-1-hexene
More...

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

ZINC02560567 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      794 (estimated with error: 46) NIST Spectra mainlib_46379
      822 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 50996720; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 50996720; Active phase: Apiezon M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2266-2270, In original 2539-2543.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 134.4±9.0 °C at 760 mmHg
Vapour Pressure: 10.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 25.5±15.4 °C
Index of Refraction: 1.460
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.51
ACD/KOC (pH 5.5): 1118.79
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.51
ACD/KOC (pH 7.4): 1118.79
Polar Surface Area: 25 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 137.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  539.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -1.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3845
   Biowin6 (MITI Non-Linear Model):   0.4072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3165
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6999
     BioHC Half-Life (days)     :   5.0104

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E+003 Pa (12 mm Hg)
  Log Koa (Koawin est  ): 3.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-009 
       Octanol/air (Koa) model:  1.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-008 
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  1.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7518 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.09E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 1.359 (BCF = 22.84)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00182 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.447  hours
    Half-Life from Model Lake :      106.2  hours   (4.424 days)

 Removal In Wastewater Treatment:
    Total removal:              44.10  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:               41.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            4.14         1000       
   Water     32.8            360          1000       
   Soil      65              720          1000       
   Sediment  0.303           3.24e+003    0          
     Persistence Time: 202 hr

Click to predict properties on the Chemicalize site


Advertisement