ChemSpider 2D Image | Ethyl N-[4-{[(benzyloxy)carbonyl]amino}-2-(2-{[(2-methyl-2-propanyl)oxy]carbonyl}hydrazino)-4-oxobutanoyl]glycinate | C21H30N4O8

Ethyl N-[4-{[(benzyloxy)carbonyl]amino}-2-(2-{[(2-methyl-2-propanyl)oxy]carbonyl}hydrazino)-4-oxobutanoyl]glycinate

  • Molecular FormulaC21H30N4O8
  • Average mass466.485 Da
  • Monoisotopic mass466.206360 Da
  • ChemSpider ID487791

More details:






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

Ethyl N-[4-{[(benzyloxy)carbonyl]amino}-2-(2-{[(2-methyl-2-propanyl)oxy]carbonyl}hydrazino)-4-oxobutanoyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[4-{[(benzyloxy)carbonyl]amino}-2-(2-{[(2-methyl-2-propanyl)oxy]carbonyl}hydrazino)-4-oxobutanoyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[2-[2-[(1,1-dimethylethoxy)carbonyl]hydrazinyl]-1,4-dioxo-4-[[(phenylmethoxy)carbonyl]amino]butyl]-, ethyl ester [ACD/Index Name]
N-[4-{[(Benzyloxy)carbonyl]amino}-2-(2-{[(2-méthyl-2-propanyl)oxy]carbonyl}hydrazino)-4-oxobutanoyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
N-[N-t-butyloxycarbonylamino]-N'-carbobenzyloxy-asparginylglycine ethyl ester
tert-Butyl 2-(3-([(benzyloxy)carbonyl]amino)-1-([(2-ethoxy-2-oxoethyl)amino]carbonyl)-3-oxopropyl)hydrazinecarboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.526
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.28
ACD/KOC (pH 5.5): 244.70
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 175.67
Polar Surface Area: 161 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 377.2±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  306
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2787e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.373E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -20.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8539
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0642  (months      )
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5666
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 21.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  2.74E+008 
   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 = 142.0837 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 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    :  4300
      Log Koc:  3.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.276E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.649  hours  
  Kb Half-Life at pH 7:       1.520  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+019  hours   (5.018E+017 days)
    Half-Life from Model Lake : 1.314E+020  hours   (5.474E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.21e-009       1.81         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr




                    

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