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Search term: MF = 'C_{9}H_{8}O_{2}S_{2}'
ChemSpider 2D Image | Ethyl thieno[3,2-b]thiophene-2-carboxylate | C9H8O2S2

Ethyl thieno[3,2-b]thiophene-2-carboxylate

  • Molecular FormulaC9H8O2S2
  • Average mass212.289 Da
  • Monoisotopic mass211.996567 Da
  • ChemSpider ID19901120

More details:

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

201004-08-2 [RN]
Ethyl thieno[3,2-b]thiophene-2-carboxylate [ACD/IUPAC Name]
Ethyl-thieno[3,2-b]thiophen-2-carboxylat [German] [ACD/IUPAC Name]
Thiéno[3,2-b]thiophène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Thieno[3,2-b]thiophene-2-carboxylic acid, ethyl ester [ACD/Index Name]
[201004-08-2] [RN]
95%
ethyl thieno[3,2-b]thiophene-5-carboxylate
ethylthieno[3,2-b]thiophene-2-carboxylate
MFCD06803452 [MDL number]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 318.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.6±22.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 705.99
    ACD/KOC (pH 5.5): 3808.67
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 705.99
    ACD/KOC (pH 7.4): 3808.67
    Polar Surface Area: 83 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 156.9±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000413 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):  79.36
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8207
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.4141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  0.0551 Pa (0.000413 mm Hg)
  Log Koa (Koawin est  ): 7.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  6.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.000499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6442 E-12 cm3/molecule-sec
      Half-Life =     1.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.8
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.714 (BCF = 51.82)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      642.9  hours   (26.79 days)
    Half-Life from Model Lake :       7135  hours   (297.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.93  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            29.7         1000       
   Water     24.2            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.527           3.24e+003    0          
     Persistence Time: 486 hr

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