ChemSpider 2D Image | Methyl 3-[(2-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate | C14H10N2O3S2

Methyl 3-[(2-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC14H10N2O3S2
  • Average mass318.371 Da
  • Monoisotopic mass318.013275 Da
  • ChemSpider ID12266297

More details:

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

3-[(2-Thiénylcarbonyl)amino]thiéno[2,3-b]pyridine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(2-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Methyl-3-[(2-thienylcarbonyl)amino]thieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 3-[(2-thienylcarbonyl)amino]-, methyl ester [ACD/Index Name]
3-[(Thiophene-2-carbonyl)-amino]-thieno[2,3-b]pyridine-2-carboxylic acid methyl ester
893782-77-9 [RN]
methyl 3-(2-thienylcarbonylamino)thiopheno[2,3-b]pyridine-2-carboxylate
methyl 3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
methyl 3-(thiophene-2-carboxamido)thieno[2,3-b]pyridine-2-carboxylate
methyl 3-[(thiophen-2-ylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 428.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.1±28.7 °C
    Index of Refraction: 1.736
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.16
    ACD/KOC (pH 5.5): 1256.23
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.67
    ACD/KOC (pH 7.4): 1260.49
    Polar Surface Area: 125 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 212.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  98.99
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1878.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9803
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2851
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2121
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  4.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5010 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3463
      Log Koc:  3.539 

 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 = 1.090 (BCF = 12.31)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.517E+012  hours   (1.466E+011 days)
    Half-Life from Model Lake : 3.837E+013  hours   (1.599E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.02e-007       10.9         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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