ChemSpider 2D Image | EBPC | C14H15NO4

EBPC

  • Molecular FormulaC14H15NO4
  • Average mass261.273 Da
  • Monoisotopic mass261.100098 Da
  • ChemSpider ID10511003

More details:

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

1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester
1H-Pyrrole-3-carboxylic acid, 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
2,5-Dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-1H-pyrrole-3-carboxylic acid ethyl ester
4450-98-0 [RN]
CP-10668
EBPC
Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
Ethyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
More...

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

NSC 229530 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 518

    • Bio Activity:

      Aldose Reductase Tocris Bioscience 518
      Aldose reductase inhibitor Tocris Bioscience 0518, 518
      Enzymes Tocris Bioscience 518
      Potent aldose reductase inhibitor. Improves the cytotoxicity of anticancer reagents such as cisplatin (Cat.No. 2251) and doxorubicin (Cat.No. 2252) in HeLa cervical carcinoma cells through an increase in ERK activity. Tocris Bioscience 518
      Potent aldose reductase inhibitor. Improves the cytotoxicity of anticancer reagents such as cisplatin (Cat.No. 2251) and doxorubicin (Cat.No. 2252) in HeLa cervical carcinoma cells through an increase in ERK activity. Tocris Bioscience 0518
      Reductases Tocris Bioscience 518

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 244.0±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.19
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 195.0±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  859
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1946 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -9.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2943
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8898  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0395  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6213
   Biowin6 (MITI Non-Linear Model):   0.6179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1329
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 11.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.0832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4020 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.94
      Log Koc:  1.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.542 (BCF = 3.48)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+008  hours   (1.341E+007 days)
    Half-Life from Model Lake : 3.512E+009  hours   (1.463E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00403         4.93         1000       
   Water     27.7            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 661 hr

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