ChemSpider 2D Image | 4-[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]benzoic acid | C16H17NO4

4-[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID258533

More details:

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

1H-Pyrrole-3-carboxylic acid, 1-(4-carboxyphenyl)-2,5-dimethyl-, 3-ethyl ester [ACD/Index Name]
4-[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoic acid [ACD/IUPAC Name]
4-[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
500728-32-5 [RN]
Acide 4-[3-(éthoxycarbonyl)-2,5-diméthyl-1H-pyrrol-1-yl]benzoïque [French] [ACD/IUPAC Name]
4-(3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
4-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)benzoic acid
4-[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl] benzoic acid
4-[3-(ethoxycarbonyl)-2,5-dimethylpyrrolyl]benzoic acid

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

MFCD12027270 [DBID]
NSC159215 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 228.2±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 78.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 11.91
    ACD/KOC (pH 5.5): 66.29
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.31
    Polar Surface Area: 69 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 239.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  6.217
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-015  atm-m3/mole
   Group Method:   7.56E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0711
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7519
   Biowin6 (MITI Non-Linear Model):   0.6870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0008
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 16.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  7.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2675 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715.8
      Log Koc:  2.855 

 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: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.313E+010  hours   (5.47E+008 days)
    Half-Life from Model Lake : 1.432E+011  hours   (5.967E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       1.06e-006       3.08         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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