ChemSpider 2D Image | 2,2'-Bithiophene | C8H6S2

2,2'-Bithiophene

  • Molecular FormulaC8H6S2
  • Average mass166.263 Da
  • Monoisotopic mass165.991089 Da
  • ChemSpider ID61428

More details:

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

[2,2']Bithiophenyl
2,2′-bithiophene
2,2'-BITHIENYL
2,2'-Bithiophen [German] [ACD/IUPAC Name]
2,2'-Bithiophene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
2,2'-Bithiophène [French] [ACD/IUPAC Name]
2,2'-dithienyl
207-767-2 [EINECS]
3039 [Beilstein]
492-97-7 [RN]
More...

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

MFCD00005414 [DBID]
15267_FLUKA [DBID]
241636_ALDRICH [DBID]
CCRIS 4693 [DBID]
CHEBI:36821 [DBID]
ZINC00108094 [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: 260.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 76.3±6.6 °C
Index of Refraction: 1.631
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 359.20
ACD/KOC (pH 5.5): 2348.07
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 359.20
ACD/KOC (pH 7.4): 2348.07
Polar Surface Area: 56 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 133.7±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) =  3.40
    Log Kow (Exper. database match) =  3.75
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  260 deg C
    Subcooled liquid VP: 0.0159 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):  40.17
       log Kow used: 3.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.352E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (exp database)
  Log Kaw used:  -2.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2668
   Biowin6 (MITI Non-Linear Model):   0.1746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2624
     BioHC Half-Life (days)     :  18.2967

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.12 Pa (0.0159 mm Hg)
  Log Koa (Koawin est  ): 6.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  2.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-005 
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1118 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.188 (BCF = 154)
       log Kow used: 3.75 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.504  hours
    Half-Life from Model Lake :        190  hours   (7.916 days)

 Removal In Wastewater Treatment:
    Total removal:              24.25  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.35  percent
    Total to Air:                4.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.933           7.75         1000       
   Water     20.2            360          1000       
   Soil      77.4            720          1000       
   Sediment  1.51            3.24e+003    0          
     Persistence Time: 441 hr

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