ChemSpider 2D Image | 2,2'-Thenil | C10H6O2S2

2,2'-Thenil

  • Molecular FormulaC10H6O2S2
  • Average mass222.283 Da
  • Monoisotopic mass221.980927 Da
  • ChemSpider ID241956

More details:






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

1,2-Di(2-thienyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Di(2-thienyl)-1,2-ethanedione [ACD/IUPAC Name]
1,2-Di(2-thiényl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-di(2-thienyl)ethane-1,2-dione
1,2-di(thiophen-2-yl)ethane-1,2-dione
1,2-di-2-thienylethane-1,2-dione
1,2-Ethanedione, 1,2-di-2-thienyl- [ACD/Index Name]
2,2'-Thenil
7333-07-5 [RN]
Di-2-thienylethanedione
More...

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

05.07.7333 [DBID]
454389_ALDRICH [DBID]
e2 [DBID]
EU-0060514 [DBID]
NSC121393 [DBID]
ZINC01710767 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24753

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

Density: 1.4±0.1 g/cm3
Boiling Point: 368.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.7±20.9 °C
Index of Refraction: 1.649
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.64
ACD/KOC (pH 5.5): 649.41
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.64
ACD/KOC (pH 7.4): 649.41
Polar Surface Area: 91 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 159.3±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  62.25
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.4632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.00418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3749 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.02
      Log Koc:  1.833 

 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 = 1.762 (BCF = 57.81)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.829E+005  hours   (1.595E+004 days)
    Half-Life from Model Lake : 4.177E+006  hours   (1.74E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0167          14.8         1000       
   Water     12.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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