ChemSpider 2D Image | Ethyl 2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C17H18N2O3S

Ethyl 2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC17H18N2O3S
  • Average mass330.401 Da
  • Monoisotopic mass330.103821 Da
  • ChemSpider ID611744

More details:

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

2-[(3-Pyridinylcarbonyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
62349-06-8 [RN]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[(3-pyridinylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
ethyl 2-[(pyridin-3-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl 4,5,6,7-tetrahydro-2-[(3-pyridinylcarbonyl)amino]benzo[b]thiophene-3-carboxylate
Ethyl-2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[(Pyridine-3-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
5236-21-5 [RN]
ethyl 2-(3-pyridylcarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2180/0091620 [DBID]
BAS 01066457 [DBID]
BIM-0006591.P001 [DBID]
CBMicro_006507 [DBID]
EU-0004917 [DBID]
ZINC00083277 [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: 457.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.4±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 973.81
    ACD/KOC (pH 5.5): 4790.08
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 976.91
    ACD/KOC (pH 7.4): 4805.34
    Polar Surface Area: 97 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 252.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  6.55
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9293
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.6496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1622
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5127 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1969
      Log Koc:  3.294 

 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 = 2.089 (BCF = 122.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+011  hours   (6.308E+009 days)
    Half-Life from Model Lake : 1.651E+012  hours   (6.881E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.9e-006        3.86         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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