ChemSpider 2D Image | 2-furfuryl methyl trisulfide | C6H8OS3

2-furfuryl methyl trisulfide

  • Molecular FormulaC6H8OS3
  • Average mass192.322 Da
  • Monoisotopic mass191.973724 Da
  • ChemSpider ID4934436

More details:

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

2-[(Methyltrisulfanyl)methyl]furan [ACD/IUPAC Name]
2-[(Methyltrisulfanyl)methyl]furan [German] [ACD/IUPAC Name]
2-[(Méthyltrisulfanyl)méthyl]furane [French] [ACD/IUPAC Name]
2-[(methyltrithio)methyl]furan
2-furfuryl methyl trisulfide
Furan, 2-[(methyltrithio)methyl]- [ACD/Index Name]
FURAN,2-[(METHYLTRITHIO)METHYL]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 130.0±27.9 °C
Index of Refraction: 1.627
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.96
ACD/KOC (pH 5.5): 1811.37
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.96
ACD/KOC (pH 7.4): 1811.37
Polar Surface Area: 89 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 147.0±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0038  (Modified Grain method)
    Subcooled liquid VP: 0.00594 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):  144.5
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.654E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1094
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4629
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.792 Pa (0.00594 mm Hg)
  Log Koa (Koawin est  ): 5.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-006 
       Octanol/air (Koa) model:  3.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000303 
       Octanol/air (Koa) model:  2.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 558.9824 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.777 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00022 (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 = 1.572 (BCF = 37.33)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.792  hours
    Half-Life from Model Lake :      190.4  hours   (7.932 days)

 Removal In Wastewater Treatment:
    Total removal:              11.79  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.96  percent
    Total to Air:                6.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0719          0.459        1000       
   Water     21.9            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.333           3.24e+003    0          
     Persistence Time: 403 hr

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