ChemSpider 2D Image | 4-{[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-4-oxobutanoic acid | C14H17NO5S

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

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID588722

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

4-{[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[3-(méthoxycarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[(3-carboxy-1-oxopropyl)amino]-4,5,6,7-tetrahydro-, 3-methyl ester [ACD/Index Name]
109164-45-6 [RN]
2-(3-CARBOXY-PROPIONYLAMINO)-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
3-{[3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}propanoic acid
3-{N-[3-(methoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]carbamoyl}pr opanoic acid
3-{N-[3-(methoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]carbamoyl}propanoic acid
4-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03381079 [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: 611.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 323.8±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 4.63
    ACD/KOC (pH 5.5): 50.40
    ACD/LogD (pH 7.4): -0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 224.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  82.71
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3186.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.826E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -14.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1657
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.2903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1156
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  8.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4795 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.19
      Log Koc:  1.305 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.114E+012  hours   (2.131E+011 days)
    Half-Life from Model Lake : 5.579E+013  hours   (2.325E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.72e-007       3.75         1000       
   Water     18.9            360          1000       
   Soil      81              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 750 hr

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