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Search term: MF = 'C_{9}H_{8}O_{2}S_{2}'
ChemSpider 2D Image | 3,5-Dimethylthieno[3,2-b]thiophene-2-carboxylic acid | C9H8O2S2

3,5-Dimethylthieno[3,2-b]thiophene-2-carboxylic acid

  • Molecular FormulaC9H8O2S2
  • Average mass212.289 Da
  • Monoisotopic mass211.996567 Da
  • ChemSpider ID788666

More details:

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

3,5-Dimethylthieno[3,2-b]thiophen-2-carbonsäure [German] [ACD/IUPAC Name]
3,5-Dimethylthieno[3,2-b]thiophene-2-carboxylic acid [ACD/IUPAC Name]
Acide 3,5-diméthylthiéno[3,2-b]thiophène-2-carboxylique [French] [ACD/IUPAC Name]
Thieno[3,2-b]thiophene-2-carboxylic acid, 3,5-dimethyl- [ACD/Index Name]
2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid
31486-83-6 [RN]
AC1LIBMR
AGN-PC-0JXTXC
CHEMBL1609556
HMS2289N06
More...

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

AI-942/13331177 [DBID]
MLS000549594 [DBID]
SMR000113463 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 394.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 192.2±26.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 9.97
    ACD/KOC (pH 5.5): 41.97
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 1.31
    ACD/KOC (pH 7.4): 5.50
    Polar Surface Area: 94 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 147.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  22.12
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -6.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9327
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5487
   Biowin6 (MITI Non-Linear Model):   0.3957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2627
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7617 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.3
      Log Koc:  2.112 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+005  hours   (9329 days)
    Half-Life from Model Lake : 2.443E+006  hours   (1.018E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0267          11.3         1000       
   Water     11.6            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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