ChemSpider 2D Image | 5-{[3-(Ethoxycarbonyl)-4-(4-methoxyphenyl)-2-thienyl]amino}-5-oxopentanoic acid | C19H21NO6S

5-{[3-(Ethoxycarbonyl)-4-(4-methoxyphenyl)-2-thienyl]amino}-5-oxopentanoic acid

  • Molecular FormulaC19H21NO6S
  • Average mass391.438 Da
  • Monoisotopic mass391.108948 Da
  • ChemSpider ID875370

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

3-Thiophenecarboxylic acid, 2-[(4-carboxy-1-oxobutyl)amino]-4-(4-methoxyphenyl)-, 3-ethyl ester [ACD/Index Name]
5-{[3-(Ethoxycarbonyl)-4-(4-methoxyphenyl)-2-thienyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[3-(Ethoxycarbonyl)-4-(4-methoxyphenyl)-2-thienyl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[3-(éthoxycarbonyl)-4-(4-méthoxyphényl)-2-thiényl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
2-(4-Carboxy-butyrylamino)-4-(4-methoxy-phenyl)-thiophene-3-carboxylic acid ethyl ester
351154-96-6 [RN]
4-{[3-(ethoxycarbonyl)-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl}butanoic acid
4-{N-[3-(ethoxycarbonyl)-4-(4-methoxyphenyl)-2-thienyl]carbamoyl}butanoic acid
5-((3-(ethoxycarbonyl)-4-(4-methoxyphenyl)thiophen-2-yl)amino)-5-oxopentanoic acid
5-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360042 [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: 639.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 340.3±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 16.25
    ACD/KOC (pH 5.5): 134.75
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.12
    Polar Surface Area: 130 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 299.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 7.3E-011 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):  4.98
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.321 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 :   1.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -16.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1501
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7266  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1801  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6339
   Biowin6 (MITI Non-Linear Model):   0.3480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2725
 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):  9.73E-009 Pa (7.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  308 
       Octanol/air (Koa) model:  7.5E+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 =  27.3771 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.688 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    :  166.3
      Log Koc:  2.221 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.774E+014  hours   (2.823E+013 days)
    Half-Life from Model Lake :  7.39E+015  hours   (3.079E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       2.77e-007       9.38         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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