ChemSpider 2D Image | Ethyl N-{[1-(4-{N'-[(ethoxycarbonyl)oxy]carbamimidoyl}phenyl)-2-oxo-3-pyrrolidinyl]carbamoyl}-beta-alaninate | C20H27N5O7

Ethyl N-{[1-(4-{N'-[(ethoxycarbonyl)oxy]carbamimidoyl}phenyl)-2-oxo-3-pyrrolidinyl]carbamoyl}-β-alaninate

  • Molecular FormulaC20H27N5O7
  • Average mass449.458 Da
  • Monoisotopic mass449.191040 Da
  • ChemSpider ID8000703

More details:

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

Ethyl N-{[1-(4-{N'-[(ethoxycarbonyl)oxy]carbamimidoyl}phenyl)-2-oxo-3-pyrrolidinyl]carbamoyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[1-(4-{N'-[(ethoxycarbonyl)oxy]carbamimidoyl}phenyl)-2-oxo-3-pyrrolidinyl]carbamoyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{[1-(4-{N'-[(Éthoxycarbonyl)oxy]carbamimidoyl}phényl)-2-oxo-3-pyrrolidinyl]carbamoyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[[1-[4-[(Z)-amino[[(ethoxycarbonyl)oxy]imino]methyl]phenyl]-2-oxo-3-pyrrolidinyl]amino]carbonyl]-, ethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 111.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.82
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.85
Polar Surface Area: 162 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 325.8±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.17E-012 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):  486.9
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41802 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -19.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9179
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1286
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1974
 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):  9.56E-010 Pa (7.17E-012 mm Hg)
  Log Koa (Koawin est  ): 18.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+003 
       Octanol/air (Koa) model:  2.13E+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 =  56.8633 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1858
      Log Koc:  3.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.017E+018  hours   (1.674E+017 days)
    Half-Life from Model Lake : 4.382E+019  hours   (1.826E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.06e-009       4.51         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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