ChemSpider 2D Image | METHYL 3,4-DIMETHYLTHIENO[2,3-B]THIOPHENE-2-CARBOXYLATE | C10H10O2S2

METHYL 3,4-DIMETHYLTHIENO[2,3-B]THIOPHENE-2-CARBOXYLATE

  • Molecular FormulaC10H10O2S2
  • Average mass226.315 Da
  • Monoisotopic mass226.012222 Da
  • ChemSpider ID2059041

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

175202-66-1 [RN]
3,4-Diméthylthiéno[2,3-b]thiophène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
METHYL 3,4-DIMETHYLTHIENO[2,3-B]THIOPHENE-2-CARBOXYLATE [ACD/IUPAC Name]
Methyl-3,4-dimethylthieno[2,3-b]thiophen-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]thiophene-2-carboxylic acid, 3,4-dimethyl-, methyl ester [ACD/Index Name]
[175202-66-1] [RN]
3,4-dimethyl-5-thieno[2,3-b]thiophenecarboxylic acid methyl ester
Methyl 3,4-dimethylthienothiophene-2-carboxylate
methyl 3,4-dimethylthiopheno[3,2-d]thiophene-2-carboxylate
Methyl3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004616 [DBID]
ZINC00125794 [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: 338.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.7±26.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1206.79
    ACD/KOC (pH 5.5): 5590.23
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1206.79
    ACD/KOC (pH 7.4): 5590.23
    Polar Surface Area: 83 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 173.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000212 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):  20.41
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9233
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4742
   Biowin6 (MITI Non-Linear Model):   0.3084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 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):  0.0283 Pa (0.000212 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00382 
       Mackay model           :  0.00842 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9161 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  706.2
      Log Koc:  2.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.179 (BCF = 151.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      723.5  hours   (30.15 days)
    Half-Life from Model Lake :       8019  hours   (334.1 days)

 Removal In Wastewater Treatment:
    Total removal:              19.79  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.478           13.6         1000       
   Water     17.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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