ChemSpider 2D Image | 2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzoic acid | C16H15NO5

2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzoic acid

  • Molecular FormulaC16H15NO5
  • Average mass301.294 Da
  • Monoisotopic mass301.095032 Da
  • ChemSpider ID2045124

More details:

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

120562-90-5 [RN]
1H-Pyrrole-2-carboxylic acid, 4-(2-carboxybenzoyl)-1-methyl-, 2-ethyl ester [ACD/Index Name]
2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzoic acid [ACD/IUPAC Name]
5588042 [Beilstein]
Acide 2-{[5-(éthoxycarbonyl)-1-méthyl-1H-pyrrol-3-yl]carbonyl}benzoïque [French] [ACD/IUPAC Name]
[120562-90-5] [RN]
2-(5-Ethoxycarbonyl-1-methylpyrrole-3-carbonyl)benzoic acid
2-[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl]benzoic acid
2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzenecarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.1±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 79.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.34
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 237.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.74E-007 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):  98.44
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2394.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.608E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -12.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9620
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7538
   Biowin6 (MITI Non-Linear Model):   0.6773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1759
 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):  6.32E-005 Pa (4.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7909 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.63
      Log Koc:  1.873 

 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: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.469E+010  hours   (3.529E+009 days)
    Half-Life from Model Lake : 9.239E+011  hours   (3.85E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.39e-007       14.4         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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