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Search term: SNGRPWPVGSSZGV (Found by InChIKey (skeleton match))

ChemSpider 2D Image | ETHYL PROPYL DISULFIDE | C5H12S2

ETHYL PROPYL DISULFIDE

  • Molecular FormulaC5H12S2
  • Average mass136.279 Da
  • Monoisotopic mass136.038040 Da
  • ChemSpider ID32539

More details:






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

1-(Ethyldisulfanyl)propan [German] [ACD/IUPAC Name]
1-(Ethyldisulfanyl)propane [ACD/IUPAC Name]
1-(Éthyldisulfanyl)propane [French] [ACD/IUPAC Name]
30453-31-7 [RN]
Disulfide, ethyl propyl [ACD/Index Name]
Ethyl n-propyl disulfide
Ethyl n-propyl disulphide
ETHYL PROPYL DISULFIDE
1-ethyldisulfanylpropane
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ACD/IUPAC Name]
More...

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

XEP9793KZB [DBID]
UNII:XEP9793KZB [DBID]
UNII-XEP9793KZB [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1020 (estimated with error: 46) NIST Spectra mainlib_75506, replib_98932
      1026 (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: 30453317; 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
      1322 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 30453317; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 30453317; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1022 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 5.6 m; Column type: Packed; Description: 60C(7min), 100C(7min), 150C isothermal; CAS no: 30453317; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W AW/DMCS; Data type: Normal alkane RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A., Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma, Nahrung, 27(3), 1983, 237-249.) NIST Spectra nist ri
      1289 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 240 C; End time: 2 min; Start time: 1.5 min; CAS no: 30453317; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M., Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS, J. Food Comp. Anal., 20, 2007, 31-44.) NIST Spectra nist ri
    • Retention Index (Linear):

      996 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; Start time: 4 min; CAS no: 30453317; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Pino, J.A.; Fuentes, V.; Correa, M.T., Volatile constituents of Chinese chive (Allium tuberosum Rottl. ex Sprengel) and Rakkyo (Allium chinense G. Don), J. Agric. Food Chem., 49, 2001, 1328-1330.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 168.8±9.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 56.9±7.7 °C
Index of Refraction: 1.505
Molar Refractivity: 41.2±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): 3.00
ACD/BCF (pH 5.5): 111.35
ACD/KOC (pH 5.5): 1015.41
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.35
ACD/KOC (pH 7.4): 1015.41
Polar Surface Area: 51 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 139.0±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.962  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  120.3
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -0.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4558
   Biowin6 (MITI Non-Linear Model):   0.4798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6280
     BioHC Half-Life (days)     :   4.2462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  117 Pa (0.874 mm Hg)
  Log Koa (Koawin est  ): 4.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  4.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-007 
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  3.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.7294 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.877 (BCF = 75.32)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00284 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.432  hours
    Half-Life from Model Lake :      113.5  hours   (4.729 days)

 Removal In Wastewater Treatment:
    Total removal:              56.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     7.39  percent
    Total to Air:               48.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           1.06         1000       
   Water     22.1            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.726           3.24e+003    0          
     Persistence Time: 290 hr




                    

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