ChemSpider 2D Image | 2-[(2-Furylmethyl)sulfanyl]-5-methylfuran | C10H10O2S

2-[(2-Furylmethyl)sulfanyl]-5-methylfuran

  • Molecular FormulaC10H10O2S
  • Average mass194.250 Da
  • Monoisotopic mass194.040146 Da
  • ChemSpider ID1485591

More details:

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

2-[(2-Furylmethyl)sulfanyl]-5-methylfuran [ACD/IUPAC Name]
2-[(2-Furylmethyl)sulfanyl]-5-methylfuran [German] [ACD/IUPAC Name]
2-[(2-Furylméthyl)sulfanyl]-5-méthylfurane [French] [ACD/IUPAC Name]
Furan, 2-[(2-furanylmethyl)thio]-5-methyl- [ACD/Index Name]
2-(furan-2-ylmethylsulfanyl)-5-methylfuran
2-[(furan-2-ylmethyl)sulfanyl]-5-methylfuran
22074-43-7 [RN]

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

ZINC02324175 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 271.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 117.7±25.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 53.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 134.67
    ACD/KOC (pH 5.5): 1163.45
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 134.67
    ACD/KOC (pH 7.4): 1163.45
    Polar Surface Area: 52 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 45.3±5.0 dyne/cm
    Molar Volume: 161.4±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00332  (Modified Grain method)
    Subcooled liquid VP: 0.00712 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):  40.35
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.949 Pa (0.00712 mm Hg)
  Log Koa (Koawin est  ): 6.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  1.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4212 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9916
      Log Koc:  3.996 

 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 = 2.063 (BCF = 115.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.13  hours   (2.505 days)
    Half-Life from Model Lake :      772.8  hours   (32.2 days)

 Removal In Wastewater Treatment:
    Total removal:              15.85  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.99  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0606          1.24         1000       
   Water     17.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.53            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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