ChemSpider 2D Image | 3-(4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl)propanoic acid | C11H15NO4

3-(4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl)propanoic acid

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID10318311

More details:

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

1H-Pyrrole-3-propanoic acid, 4-(ethoxycarbonyl)-5-methyl- [ACD/Index Name]
3-(4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl)propanoic acid
3-[4-(Ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
3-[4-(Ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
38664-16-3 [RN]
Acide 3-[4-(éthoxycarbonyl)-5-méthyl-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
2-Methyl-3-carbethoxy-4-(3-propionic acid)pyrrole
3-(4-(ethoxycarbonyl)-5-methyl-1h-pyrrol-3-yl)propanoicacid
3-[4-(ethoxycarbonyl)-5-methyl-3-pyrrolyl]propanoic acid
4-(2-carboxyethyl)-2-methyl-1h-pyrrole-3-carboxylic acid ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 445.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 223.1±28.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.50
    ACD/KOC (pH 5.5): 24.45
    ACD/LogD (pH 7.4): -0.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 182.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-005 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):  1437
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6315.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-013  atm-m3/mole
   Group Method:   7.92E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9965
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0565  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0002  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6602
   Biowin6 (MITI Non-Linear Model):   0.6868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5781
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6441 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.19
      Log Koc:  1.582 

 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: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.109E+010  hours   (4.623E+008 days)
    Half-Life from Model Lake :  1.21E+011  hours   (5.043E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.56e-006       2.28         1000       
   Water     22.3            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


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