ChemSpider 2D Image | ethyl 2-[2-(azepan-1-yl)acetamido]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate | C19H26N2O4S

ethyl 2-[2-(azepan-1-yl)acetamido]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

  • Molecular FormulaC19H26N2O4S
  • Average mass378.486 Da
  • Monoisotopic mass378.161316 Da
  • ChemSpider ID1375848

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

2-{[2-(1-Azépanyl)acétyl]amino}-7-oxo-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-(hexahydro-1H-azepin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-7-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-[(1-azepanylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
ethyl 2-[2-(azepan-1-yl)acetamido]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-(azepan-1-yl)acetamido]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
Ethyl-2-[(1-azepanylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-(2-Azepan-1-yl-acetylamino)-7-oxo-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
296266-70-1 [RN]
AC1LWQI7
AGN-PC-0K8PPZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/34614041 [DBID]
BAS 00311487 [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: 614.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.1±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 11.30
    ACD/KOC (pH 5.5): 78.30
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 221.78
    ACD/KOC (pH 7.4): 1536.63
    Polar Surface Area: 104 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 301.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  6.182
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5222.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.808E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0966  (months      )
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2908
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1362
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  2.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7617 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636.5
      Log Koc:  2.804 

 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 = 1.009 (BCF = 10.22)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.492E+012  hours   (1.039E+011 days)
    Half-Life from Model Lake : 2.719E+013  hours   (1.133E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       2.27e-006       2.18         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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