ChemSpider 2D Image | Ethyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C23H28FN3O3S

Ethyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC23H28FN3O3S
  • Average mass445.550 Da
  • Monoisotopic mass445.183533 Da
  • ChemSpider ID1089733

More details:

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

2-({2-[4-(4-Fluorophényl)-1-pipérazinyl]acétyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-[4-(4-fluorophenyl)-1-piperazinyl]acetyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({[4-(4-fluorphenyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
112632-96-9 [RN]
2-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
496777-63-0 [RN]
ethyl 2-({[4-(4-fluorophenyl)piperazin-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(2-(4-(4-fluorophenyl)piperazin-1-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/41418144 [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: 663.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.0±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 120.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 408.13
    ACD/KOC (pH 5.5): 1687.45
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1725.42
    ACD/KOC (pH 7.4): 7133.83
    Polar Surface Area: 90 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 346.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-010 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):  0.144
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.783 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 :   2.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -14.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1914
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2343  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1562
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0826
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 18.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  1.51E+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 = 230.8936 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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    :  1.275E+005
      Log Koc:  5.105 

 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 = 2.945 (BCF = 881.3)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.802E+012  hours   (2.418E+011 days)
    Half-Life from Model Lake :  6.33E+013  hours   (2.637E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       3.5e-006        1.11         1000       
   Water     3.31            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.69            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

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