ChemSpider 2D Image | 5-{[6-Methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentanoic acid | C18H25NO5S

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

  • Molecular FormulaC18H25NO5S
  • Average mass367.460 Da
  • Monoisotopic mass367.145355 Da
  • ChemSpider ID2138265

More details:

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

5-{[6-Methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[6-Methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[6-méthyl-3-(propoxycarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[(4-carboxy-1-oxobutyl)amino]-4,5,6,7-tetrahydro-6-methyl-, 3-propyl ester [ACD/Index Name]
2-(4-Carboxy-butyrylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid propyl ester
354544-24-4 [RN]
4-{[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}butanoic acid
4-{N-[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]carbamoyl}butanoic acid
5-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
5-{[6-methyl-3-(propoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37156067 [DBID]
BIM-0019222.P001 [DBID]
CBMicro_019295 [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: 627.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 333.3±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 82.71
    ACD/KOC (pH 5.5): 432.98
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 1.30
    ACD/KOC (pH 7.4): 6.80
    Polar Surface Area: 121 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 293.9±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  2.52
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1504.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0296
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8377  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1375  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5900
   Biowin6 (MITI Non-Linear Model):   0.2995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2770
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 15.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  481 
   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 = 137.0258 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.2
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+010  hours   (5.284E+008 days)
    Half-Life from Model Lake : 1.383E+011  hours   (5.764E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00113         1.24         1000       
   Water     15.9            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 787 hr

    Click to predict properties on the Chemicalize site


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