ChemSpider 2D Image | 4-({3-[(2-Methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}amino)-4-oxobutanoic acid | C20H22N2O4S

4-({3-[(2-Methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}amino)-4-oxobutanoic acid

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID898481

More details:

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

4-({3-[(2-Methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({3-[(2-Methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({3-[(2-méthylphényl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[4,5,6,7-tetrahydro-3-[[(2-methylphenyl)amino]carbonyl]benzo[b]thien-2-yl]amino]- [ACD/Index Name]
3-(N-{3-[N-(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl} carbamoyl)propanoic acid
3-(N-{3-[N-(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl}carbamoyl)propanoic acid
314043-06-6 [RN]
4-[(3-{[(2-methylphenyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
4-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
4-oxo-4-((3-(o-tolylcarbamoyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-667/37281061 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 609.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.5±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 25.08
    ACD/KOC (pH 5.5): 172.48
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.73
    Polar Surface Area: 124 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 281.6±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):  662.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-015  (Modified Grain method)
    Subcooled liquid VP: 1.71E-012 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):  3.004
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.470E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2206
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2980
 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):  2.28E-010 Pa (1.71E-012 mm Hg)
  Log Koa (Koawin est  ): 18.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  2.02E+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 = 192.0703 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 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    :  935.4
      Log Koc:  2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.282E+013  hours   (3.868E+012 days)
    Half-Life from Model Lake : 1.013E+015  hours   (4.219E+013 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       9.96e-005       1.34         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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