ChemSpider 2D Image | Methyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}glycinate | C27H37N3O6

Methyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}glycinate

  • Molecular FormulaC27H37N3O6
  • Average mass499.599 Da
  • Monoisotopic mass499.268250 Da
  • ChemSpider ID16512502

More details:






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

Glycine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxopentyl]-2-propen-1-ylamino]-2-(4-ethynylphenyl)acetyl]-, methyl ester [ACD/Index Name]
Methyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}glycinate [ACD/IUPAC Name]
Methyl-N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethinylphenyl)acetyl}glycinat [German] [ACD/IUPAC Name]
N-{2-[Allyl(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}isoleucyl)amino]-2-(4-éthynylphényl)acétyl}glycinate de méthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 628.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.2±34.3 °C
Index of Refraction: 1.521
Molar Refractivity: 139.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 464.23
ACD/KOC (pH 5.5): 2745.51
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 219.99
ACD/KOC (pH 7.4): 1301.02
Polar Surface Area: 121 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 458.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-018  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.1726
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.706E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -16.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.7235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9690  (months      )
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1945
 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):  6.68E-013 Pa (5.01E-015 mm Hg)
  Log Koa (Koawin est  ): 20.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+006 
       Octanol/air (Koa) model:  1.34E+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 =  99.5689 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 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    :  841.7
      Log Koc:  2.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.564 (BCF = 366.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+015  hours   (7E+013 days)
    Half-Life from Model Lake : 1.833E+016  hours   (7.636E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00118         2.31         1000       
   Water     8.24            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.41            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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