ChemSpider 2D Image | Benzyl methyl disulfide | C8H10S2

Benzyl methyl disulfide

  • Molecular FormulaC8H10S2
  • Average mass170.295 Da
  • Monoisotopic mass170.022385 Da
  • ChemSpider ID12254

More details:






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

[(Methyldisulfanyl)methyl]benzene [ACD/IUPAC Name]
[(Méthyldisulfanyl)méthyl]benzène [French] [ACD/IUPAC Name]
[(Methyldisulfanyl)methyl]benzol [German] [ACD/IUPAC Name]
1SS1R [WLN]
211-826-8 [EINECS]
699-10-5 [RN]
Benzyl methyl disulfide
Benzyl methyl disulphide
Disulfide, methyl phenylmethyl [ACD/Index Name]
Methyl phenylmethyl disulfide
More...

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

Q451CNJ59W [DBID]
AIDS032864 [DBID]
AIDS-032864 [DBID]
BRN 2079563 [DBID]
FEMA No. 3504 [DBID]
NSC 677547 [DBID]
NSC677547 [DBID]
UNII:Q451CNJ59W [DBID]
UNII-Q451CNJ59W [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1395 (estimated with error: 46) NIST Spectra mainlib_107974
    • Retention Index (Linear):

      1417 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 699105; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 275.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 140.9±23.0 °C
Index of Refraction: 1.606
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.51
ACD/KOC (pH 5.5): 1607.21
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.51
ACD/KOC (pH 7.4): 1607.21
Polar Surface Area: 51 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 150.2±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.61
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.520E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -2.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7946
   Biowin2 (Non-Linear Model)     :   0.9160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1913
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8291
     BioHC Half-Life (days)     :   6.7462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.08 Pa (0.0156 mm Hg)
  Log Koa (Koawin est  ): 5.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  2.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  1.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1911 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.057 (BCF = 114.1)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.136  hours
    Half-Life from Model Lake :      209.1  hours   (8.712 days)

 Removal In Wastewater Treatment:
    Total removal:              18.77  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.46  percent
    Total to Air:                4.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           1.08         1000       
   Water     21              360          1000       
   Soil      77.7            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 437 hr




                    

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