ChemSpider 2D Image | MFCD00027127 | C7H16S

MFCD00027127

  • Molecular FormulaC7H16S
  • Average mass132.267 Da
  • Monoisotopic mass132.097275 Da
  • ChemSpider ID120890

More details:






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

1741-84-0 [RN]
2-Methyl-1-(propylsulfanyl)propan [German] [ACD/IUPAC Name]
2-Methyl-1-(propylsulfanyl)propane [ACD/IUPAC Name]
2-Méthyl-1-(propylsulfanyl)propane [French] [ACD/IUPAC Name]
2-methyl-1-(propylsulfanyl)propane|ISOBUTYL PROPYL SULFIDE
Isobutyl propyl sulfide
ISO-BUTYL PROPYL SULFIDE
MFCD00027127
Propane, 2-methyl-1- (propylthio)-
Propane, 2-methyl-1-(propylthio)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC159032 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      904 (estimated with error: 46) NIST Spectra mainlib_51443
      941 (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: 1741840; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      941 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1741840; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Du, X., Molecular structure index method for predicting Kovats retention index of sulfides, J. Shenzhen Univ. (Sci. & Engineering), 22(1), 2005, 70-74., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1741840; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Liu, L.; Cao, C.-Z.; Xie, B.; Zou, L.-K., Research of QSSR on chromatography retention index of sulfides and mercaptans, Journal of Hunan University of Science and Technology, 20(4), 2005, 74-80.) NIST Spectra nist ri
      936 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 1741840; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.7±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 39.9±10.8 °C
Index of Refraction: 1.448
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 313.41
ACD/KOC (pH 5.5): 2129.72
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.41
ACD/KOC (pH 7.4): 2129.72
Polar Surface Area: 25 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  136.6
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-003  atm-m3/mole
   Group Method:   7.05E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.466E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -0.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.4886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5095
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7557
     BioHC Half-Life (days)     :   5.6978

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  523 Pa (3.92 mm Hg)
  Log Koa (Koawin est  ): 4.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-009 
       Octanol/air (Koa) model:  3.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-007 
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  2.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6585 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.8
      Log Koc:  2.628 

 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 = 1.842 (BCF = 69.48)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.269  hours
    Half-Life from Model Lake :      110.3  hours   (4.595 days)

 Removal In Wastewater Treatment:
    Total removal:              74.71  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     5.84  percent
    Total to Air:               68.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.36            10.9         1000       
   Water     29.6            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.88            3.24e+003    0          
     Persistence Time: 212 hr




                    

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