ChemSpider 2D Image | 2,5-Di(2-thienyl)furan | C12H8OS2

2,5-Di(2-thienyl)furan

  • Molecular FormulaC12H8OS2
  • Average mass232.321 Da
  • Monoisotopic mass232.001648 Da
  • ChemSpider ID121059

More details:

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

2,5-Di(2-thienyl)furan [ACD/IUPAC Name]
2,5-Di(2-thienyl)furan [German] [ACD/IUPAC Name]
2,5-Di(2-thiényl)furane [French] [ACD/IUPAC Name]
Furan, 2,5-di-2-thienyl- [ACD/Index Name]
2,5-Di-(2'-thienyl)furan
2,5-Ditf
2,5-dithiophen-2-ylfuran
88089-34-3 [RN]
Furan, 2,5-di-2-thienyl-, (4aR-trans)-

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

AE-508/36397018 [DBID]
NSC671956 [DBID]
ZINC00345305 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 338.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 158.3±25.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2188.66
    ACD/KOC (pH 5.5): 8560.43
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2188.66
    ACD/KOC (pH 7.4): 8560.43
    Polar Surface Area: 70 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 181.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
    Subcooled liquid VP: 3.48E-005 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):  3.993
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -3.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6369
   Biowin2 (Non-Linear Model)     :   0.4280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00464 Pa (3.48E-005 mm Hg)
  Log Koa (Koawin est  ): 7.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  2.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.0492 
       Octanol/air (Koa) model:  0.00174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3756 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 2.789 (BCF = 615.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       96.9  hours   (4.037 days)
    Half-Life from Model Lake :       1185  hours   (49.37 days)

 Removal In Wastewater Treatment:
    Total removal:              57.73  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.99  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           3.08         1000       
   Water     14.6            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement