ChemSpider 2D Image | (4-{3-Acetyl-4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)acetic acid | C22H19NO8

(4-{3-Acetyl-4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)acetic acid

  • Molecular FormulaC22H19NO8
  • Average mass425.388 Da
  • Monoisotopic mass425.111053 Da
  • ChemSpider ID3733853

More details:

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

(4-{3-Acetyl-4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)acetic acid [ACD/IUPAC Name]
(4-{3-Acetyl-4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
Acide (4-{3-acétyl-4-hydroxy-2-[4-(méthoxycarbonyl)phényl]-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phénoxy)acétique [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-acetyl-1-[4-(carboxymethoxy)phenyl]-2,5-dihydro-4-hydroxy-5-oxo-1H-pyrrol-2-yl]-, 1-methyl ester [ACD/Index Name]
2-(4-{3-acetyl-4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-5-oxo-3-pyrrolinyl}phenoxy)acetic acid
4-[3-Acetyl-1-(4-carboxymethoxy-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]-benzoic acid methyl ester
4-{3-ACETYL-4-HYDROXY-2-[4-(METHOXYCARBONYL)PHENYL]-5-OXO-2H-PYRROL-1-YL}PHENOXYACETIC ACID

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

A2846/0120091 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 295.2±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-018  (Modified Grain method)
    Subcooled liquid VP: 5.27E-015 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):  161.7
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Vinyl/Allyl Ketones-acid
       Acrylamides-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.728E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -17.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2995
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7891  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2383  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6784
   Biowin6 (MITI Non-Linear Model):   0.3926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3178
 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):  7.03E-013 Pa (5.27E-015 mm Hg)
  Log Koa (Koawin est  ): 19.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E+006 
       Octanol/air (Koa) model:  4.16E+006 
   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 =  57.7286 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.093E+016  hours   (1.706E+015 days)
    Half-Life from Model Lake : 4.466E+017  hours   (1.861E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000215        2.97         1000       
   Water     31.5            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 633 hr

Click to predict properties on the Chemicalize site


Advertisement