ChemSpider 2D Image | Kahweofuran | C7H8OS

Kahweofuran

  • Molecular FormulaC7H8OS
  • Average mass140.203 Da
  • Monoisotopic mass140.029587 Da
  • ChemSpider ID459331

More details:

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

26693-24-3 [RN]
6-Methyl-2,3-dihydrothieno[2,3-c]furan [ACD/IUPAC Name]
6-Methyl-2,3-dihydrothieno[2,3-c]furan [German] [ACD/IUPAC Name]
6-Méthyl-2,3-dihydrothiéno[2,3-c]furane [French] [ACD/IUPAC Name]
Kahweofuran
Thieno[2,3-c]furan, 2,3-dihydro-6-methyl- [ACD/Index Name]
2,3-dihydro-6-methyl-thieno[2,3c]furan
4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene
6-methyl-2H,3H-thieno[2,3-c]furan
Bicyclo[3.3.0]-3-oxa-8-thia-1,4-octadiene, 2-methyl
More...

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 193.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 70.5±24.3 °C
Index of Refraction: 1.583
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.19
ACD/KOC (pH 5.5): 948.15
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.19
ACD/KOC (pH 7.4): 948.15
Polar Surface Area: 38 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 117.1±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):  200.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.307  (Modified Grain method)
    Subcooled liquid VP: 0.323 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):  255
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -2.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7901
   Biowin2 (Non-Linear Model)     :   0.8977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3088
   Biowin6 (MITI Non-Linear Model):   0.2724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1271
 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):  43.1 Pa (0.323 mm Hg)
  Log Koa (Koawin est  ): 5.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-008 
       Octanol/air (Koa) model:  6.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  5.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3723 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  893
      Log Koc:  2.951 

 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 = 1.568 (BCF = 37)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.451  hours
    Half-Life from Model Lake :      202.4  hours   (8.433 days)

 Removal In Wastewater Treatment:
    Total removal:               9.19  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.04  percent
    Total to Air:                4.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.223           3.12         1000       
   Water     16.6            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.339           8.1e+003     0          
     Persistence Time: 883 hr

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