ChemSpider 2D Image | Ethyl 2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C20H23NO3S

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

  • Molecular FormulaC20H23NO3S
  • Average mass357.466 Da
  • Monoisotopic mass357.139862 Da
  • ChemSpider ID936602

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

2-[(3-Phénylpropanoyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[(1-oxo-3-phenylpropyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
329226-56-4 [RN]
ethyl 2-(3-phenylpropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(3-phenylpropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00822250 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 592.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.9±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4920.27
    ACD/KOC (pH 5.5): 15286.85
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4920.27
    ACD/KOC (pH 7.4): 15286.85
    Polar Surface Area: 84 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 290.4±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-011  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  0.134
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -9.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2538
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4519
 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):  1.06E-006 Pa (7.95E-009 mm Hg)
  Log Koa (Koawin est  ): 15.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5247 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.606E+004
      Log Koc:  4.206 

 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 = 3.465 (BCF = 2920)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.804E+008  hours   (1.585E+007 days)
    Half-Life from Model Lake :  4.15E+009  hours   (1.729E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00239         3.4          1000       
   Water     6               900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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