ChemSpider 2D Image | 3-[1-{2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl}-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid | C21H22N2O5S

3-[1-{2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl}-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid

  • Molecular FormulaC21H22N2O5S
  • Average mass414.475 Da
  • Monoisotopic mass414.124939 Da
  • ChemSpider ID1062273

More details:

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

1H-Pyrrole-2-propanoic acid, 1-[2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl]-5-(2-thienyl)- [ACD/Index Name]
3-[1-{2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl}-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid [ACD/IUPAC Name]
3-[1-{2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl}-5-(2-thienyl)-1H-pyrrol-2-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[1-{2-[(2,5-diméthoxyphényl)amino]-2-oxoéthyl}-5-(2-thiényl)-1H-pyrrol-2-yl]propanoïque [French] [ACD/IUPAC Name]
3-(1-(2-((2,5-dimethoxyphenyl)amino)-2-oxoethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl)propanoic acid
3-[1-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
3-{1-[(2,5-Dimethoxy-phenylcarbamoyl)-methyl]-5-thiophen-2-yl-1H-pyrrol-2-yl}-propionic acid
713506-35-5 [RN]

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

MLS000051340 [DBID]
SMR000079442 [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: 635.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.1±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 36.98
    ACD/KOC (pH 5.5): 254.07
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.00
    Polar Surface Area: 118 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 318.0±7.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  1.448
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.746E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -17.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1516
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2870
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1814
 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):  1.01E-009 Pa (7.56E-012 mm Hg)
  Log Koa (Koawin est  ): 21.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  1.44E+009 
   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 = 204.8901 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2805
      Log Koc:  3.448 

 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: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.62E+016  hours   (1.925E+015 days)
    Half-Life from Model Lake :  5.04E+017  hours   (2.1E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.34e-008       1.25         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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