ChemSpider 2D Image | Ethyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate | C15H20N2O4S

Ethyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

  • Molecular FormulaC15H20N2O4S
  • Average mass324.395 Da
  • Monoisotopic mass324.114380 Da
  • ChemSpider ID2397523

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

4-[(3-Carbamoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)amino]-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
327070-09-7 [RN]
ethyl 3-[N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl]propanoate
ethyl 4-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-4-oxobutanoate
ethyl 4-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-4-oxobutanoate
ethyl 4-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-4-oxobutanoate
MFCD02604028
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04599184 [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: 512.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 264.0±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.48
    ACD/KOC (pH 5.5): 474.63
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.48
    ACD/KOC (pH 7.4): 474.63
    Polar Surface Area: 127 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 247.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  128.1
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  707.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -12.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2969
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.2517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6130
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  97.7 
   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 = 178.2524 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 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    :  132.5
      Log Koc:  2.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.957 (BCF = 9.061)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+011  hours   (5.068E+009 days)
    Half-Life from Model Lake : 1.327E+012  hours   (5.529E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       6.88e-005       1.44         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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