ChemSpider 2D Image | Diethyl 2-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate | C22H21ClN2O5S2

Diethyl 2-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

  • Molecular FormulaC22H21ClN2O5S2
  • Average mass492.996 Da
  • Monoisotopic mass492.058044 Da
  • ChemSpider ID2799813

More details:

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

2-{[(3-Chloro-1-benzothiophén-2-yl)carbonyl]amino}-4,7-dihydrothiéno[2,3-c]pyridine-3,6(5H)-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-{[(3-chlor-1-benzothiophen-2-yl)carbonyl]amino}-4,7-dihydrothieno[2,3-c]pyridin-3,6(5H)-dicarboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-c]pyridine-3,6(5H)-dicarboxylic acid, 2-[[(3-chlorobenzo[b]thien-2-yl)carbonyl]amino]-4,7-dihydro-, diethyl ester [ACD/Index Name]
3,6-diethyl 2-(3-chloro-1-benzothiophene-2-amido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
864926-84-1 [RN]
diethyl 2-(3-chlorobenzo[b]thiophene-2-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
diethyl 2-(3-chlorobenzo[b]thiophene-2-carboxamido)-4,7-dihydrothieno[2,3-c]pyridine-3,6(5h)-dicarboxylate
diethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 618.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.6±31.5 °C
    Index of Refraction: 1.678
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.85
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14408.90
    ACD/KOC (pH 5.5): 32986.43
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14404.03
    ACD/KOC (pH 7.4): 32975.28
    Polar Surface Area: 141 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 339.7±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.79E-012 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):  0.01617
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.413E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -13.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8490
   Biowin2 (Non-Linear Model)     :   0.9129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8676  (months      )
   Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2806
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7002
 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):  9.05E-010 Pa (6.79E-012 mm Hg)
  Log Koa (Koawin est  ): 19.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+003 
       Octanol/air (Koa) model:  2.84E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5998 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+004
      Log Koc:  4.273 

 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 = 3.530 (BCF = 3387)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.991E+012  hours   (8.295E+010 days)
    Half-Life from Model Lake : 2.172E+013  hours   (9.049E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000532        2.74         1000       
   Water     4.11            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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