ChemSpider 2D Image | 2-Methoxyphenyl N-{[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}glycinate | C24H24N2O5

2-Methoxyphenyl N-{[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}glycinate

  • Molecular FormulaC24H24N2O5
  • Average mass420.458 Da
  • Monoisotopic mass420.168518 Da
  • ChemSpider ID59091

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2-Methoxyphenyl N-{[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}glycinate [ACD/IUPAC Name]
2-Methoxyphenyl-N-{[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}glycinat [German] [ACD/IUPAC Name]
87344-06-7 [RN]
Glycine, N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester [ACD/Index Name]
N-{2-[1-Méthyl-5-(4-méthylbenzoyl)-1H-pyrrol-2-yl]acétyl}glycinate de 2-méthoxyphényle [French] [ACD/IUPAC Name]
(2-methoxyphenyl) 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
(2-methoxyphenyl) 2-[2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoylamino]ethanoate
(2-methoxyphenyl)2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino] acetate
(2-methoxyphenyl)2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic acid (2-methoxyphenyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MED 15 [DBID]
MED-15 [DBID]
ST 679 [DBID]
ST-679 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 117.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.27
ACD/KOC (pH 5.5): 1341.23
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.27
ACD/KOC (pH 7.4): 1341.23
Polar Surface Area: 87 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 350.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-013  (Modified Grain method)
    Subcooled liquid VP: 9.7E-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):  3.003
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1798
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1257  (months      )
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3628
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3548
 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):  1.29E-008 Pa (9.7E-011 mm Hg)
  Log Koa (Koawin est  ): 18.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  4.79E+005 
   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 = 208.4892 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  2.526E+004
      Log Koc:  4.402 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.263E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.545  days   
  Kb Half-Life at pH 7:      35.447  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.058 (BCF = 11.42)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+013  hours   (1.701E+012 days)
    Half-Life from Model Lake : 4.455E+014  hours   (1.856E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.3e-006        1.23         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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