ChemSpider 2D Image | Ethyl 4-{[(2,5-dioxo-1-pyrrolidinyl)acetyl]amino}benzoate | C15H16N2O5

Ethyl 4-{[(2,5-dioxo-1-pyrrolidinyl)acetyl]amino}benzoate

  • Molecular FormulaC15H16N2O5
  • Average mass304.298 Da
  • Monoisotopic mass304.105927 Da
  • ChemSpider ID1127482

More details:

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

4-{[2-(2,5-Dioxo-1-pyrrolidinyl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,5-dioxo-1-pyrrolidinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2,5-dioxo-1-pyrrolidinyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl 4-{[(2,5-dioxopyrrolidin-1-yl)acetyl]amino}benzoate
Ethyl-4-{[(2,5-dioxo-1-pyrrolidinyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
328003-82-3 [RN]
4-[2-(2,5-Dioxo-pyrrolidin-1-yl)-acetylamino]-benzoic acid ethyl ester
ethyl 4-(2-(2,5-dioxopyrrolidin-1-yl)acetamido)benzoate
ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
ethyl 4-[2-(2,5-dioxoazolidinyl)acetylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01521812 [DBID]
BIM-0004791.P001 [DBID]
CBMicro_004510 [DBID]
MLS000528516 [DBID]
SMR000121091 [DBID]
ZINC01181851 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 597.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.3±25.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 2.53
    ACD/KOC (pH 5.5): 67.71
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 2.53
    ACD/KOC (pH 7.4): 67.70
    Polar Surface Area: 93 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 225.7±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.63E-010 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):  285.7
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -13.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9870
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4488
   Biowin6 (MITI Non-Linear Model):   0.2506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2093
 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):  7.51E-008 Pa (5.63E-010 mm Hg)
  Log Koa (Koawin est  ): 13.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0445 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.7
      Log Koc:  2.378 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+012  hours   (5.353E+010 days)
    Half-Life from Model Lake : 1.401E+013  hours   (5.839E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.81e-005       9.49         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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