ChemSpider 2D Image | amtolmetin guacil | C24H24N2O5

amtolmetin guacil

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

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

2-Methoxyphenyl ({[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}amino)acetate
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]
amtolmetin guacil [INN]
amtolmetina guacilo [Spanish] [INN]
amtolmétine guacil [French] [INN]
amtolmetinum guacilum [Latin] [INN]
Glycine, N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester [ACD/Index Name]
MFCD00866153 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

323A00CRO9 [DBID]
6772 [DBID]
CCRIS 4693 [DBID]
MED 15 [DBID]
MED-15 [DBID]
ST 679 [DBID]
ST-679 [DBID]
UNII:323A00CRO9 [DBID]
UNII-323A00CRO9 [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: 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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