ChemSpider 2D Image | 2-(Allylsulfanyl)butane | C7H14S

2-(Allylsulfanyl)butane

  • Molecular FormulaC7H14S
  • Average mass130.251 Da
  • Monoisotopic mass130.081619 Da
  • ChemSpider ID127374

More details:

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

2-(Allylsulfanyl)butan [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)butane [ACD/IUPAC Name]
2-(Allylsulfanyl)butane [French] [ACD/IUPAC Name]
37850-75-2 [RN]
70289-07-5 [RN]
Allyl Sec-Butyl Sulfide
ALLYL-sec-BUTYL SULFIDE
Butane, 2-(2-propen-1-ylthio)- [ACD/Index Name]
Sulfide, allyl sec-butyl,
2-(prop-2-en-1-ylsulfanyl)butane
More...

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

MFCD00027046 [DBID]
NSC163950 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      920 (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: 70289075; 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: 70289075; 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: 158.6±9.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 39.4±15.4 °C
Index of Refraction: 1.461
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 205.63
ACD/KOC (pH 5.5): 1575.15
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.63
ACD/KOC (pH 7.4): 1575.15
Polar Surface Area: 25 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 153.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  181.9
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -1.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6855
   Biowin2 (Non-Linear Model)     :   0.7612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3922
   Biowin6 (MITI Non-Linear Model):   0.4132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3425
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7663
     BioHC Half-Life (days)     :   5.8381

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  565 Pa (4.24 mm Hg)
  Log Koa (Koawin est  ): 4.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-009 
       Octanol/air (Koa) model:  3.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-007 
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  2.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3809 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.318 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): 3.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445
      Log Koc:  2.648 

 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 = 1.737 (BCF = 54.55)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00241 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.442  hours
    Half-Life from Model Lake :      111.4  hours   (4.643 days)

 Removal In Wastewater Treatment:
    Total removal:              51.80  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.37  percent
    Total to Air:               46.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             3.85         1000       
   Water     24              360          1000       
   Soil      74.3            720          1000       
   Sediment  0.542           3.24e+003    0          
     Persistence Time: 271 hr

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