ChemSpider 2D Image | 2-methyl-5-[(methylthio)methyl]furan | C7H10OS

2-methyl-5-[(methylthio)methyl]furan

  • Molecular FormulaC7H10OS
  • Average mass142.219 Da
  • Monoisotopic mass142.045242 Da
  • ChemSpider ID4934313

More details:

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

2-Methyl-5-[(methylsulfanyl)methyl]furan [ACD/IUPAC Name]
2-Methyl-5-[(methylsulfanyl)methyl]furan [German] [ACD/IUPAC Name]
2-Méthyl-5-[(méthylsulfanyl)méthyl]furane [French] [ACD/IUPAC Name]
2-methyl-5-[(methylthio)methyl]furan
Furan, 2-methyl-5-[(methylthio)methyl]- [ACD/Index Name]
13679-60-2 [RN]
2-Methyl-5-((methylthio)methyl)furan
2-METHYL-5-[(METHYLTHIO)METHYL]-FURAN
Furan, 2-methyl-5-(methylthio)methyl-
Furan,2-methyl-5-[(methylthio)methyl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 183.8±25.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 65.0±23.2 °C
Index of Refraction: 1.517
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.58
ACD/KOC (pH 5.5): 740.04
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.58
ACD/KOC (pH 7.4): 740.04
Polar Surface Area: 38 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 135.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.501  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  551
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  547.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -2.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7345
   Biowin2 (Non-Linear Model)     :   0.8273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2917
   Biowin6 (MITI Non-Linear Model):   0.2428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  60.9 Pa (0.457 mm Hg)
  Log Koa (Koawin est  ): 5.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-008 
       Octanol/air (Koa) model:  2.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-006 
       Mackay model           :  3.94E-006 
       Octanol/air (Koa) model:  2.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9936 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.259 (BCF = 18.15)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.21  hours
    Half-Life from Model Lake :      222.2  hours   (9.26 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.04  percent
    Total to Air:                3.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           1.85         1000       
   Water     25.3            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 401 hr

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