ChemSpider 2D Image | Lenthionine | C2H4S5

Lenthionine

  • Molecular FormulaC2H4S5
  • Average mass188.378 Da
  • Monoisotopic mass187.891647 Da
  • ChemSpider ID60844

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

1,2,3,5,6-Pentathiepan [German] [ACD/IUPAC Name]
1,2,3,5,6-Pentathiepane [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,5,6-Pentathiépane [French] [ACD/IUPAC Name]
292-46-6 [RN]
71G9U1CIRD
Lenthionine [Wiki]
T7SSS ESSTJ [WLN]
[292-46-6]
1,2,3,5,6-Pentasulfur-cycloheptane
1,2,3,5,6-Pentasulfur-cylloheptane
More...

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

C08382 [DBID]
NSC291119 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1545 (estimated with error: 46) NIST Spectra mainlib_306318, replib_8137
    • Retention Index (Normal Alkane):

      1603 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 292466; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 23, 2008, 434-440.) NIST Spectra nist ri
    • Retention Index (Linear):

      1590 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 50 min; CAS no: 292466; Active phase: OV-1; Carrier gas: H2; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Identification of sulfurous compounds of shiitake mushroom (Lentinus edodes Sing.), J. Agric. Food Chem., 34, 1986, 830-833.) NIST Spectra nist ri
      1616 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.5 m; Column type: Packed; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; CAS no: 292466; Active phase: OV-101; Substrate: Gas-Chrom Q; Data type: Linear RI; Authors: Nixon, L.N.; Wong, E.; Johnson, C.B.; Birch, E.J., Nonacidic constituents of volatiles from cooked mutton, J. Agric. Food Chem., 27(2), 1979, 355-359.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 351.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 190.3±25.8 °C
Index of Refraction: 1.760
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.06
ACD/KOC (pH 5.5): 505.83
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.06
ACD/KOC (pH 7.4): 505.83
Polar Surface Area: 127 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 121.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00184  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    Subcooled liquid VP: 0.00394 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  532.7
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.560E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9673
     BioHC Half-Life (days)     :  92.7465

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.525 Pa (0.00394 mm Hg)
  Log Koa (Koawin est  ): 5.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-006 
       Octanol/air (Koa) model:  1.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  9.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 788.6491 E-12 cm3/molecule-sec
      Half-Life =     0.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.765 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.18  hours   (3.341 days)
    Half-Life from Model Lake :      989.7  hours   (41.24 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0396          0.325        1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 422 hr




                    

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