ChemSpider 2D Image | Methyl N-{[methyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanyl)amino](4-methylphenyl)acetyl}glycinate | C21H31N3O6

Methyl N-{[methyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanyl)amino](4-methylphenyl)acetyl}glycinate

  • Molecular FormulaC21H31N3O6
  • Average mass421.487 Da
  • Monoisotopic mass421.221283 Da
  • ChemSpider ID16499917

More details:

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

Glycine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]methylamino]-2-(4-methylphenyl)acetyl]-, methyl ester [ACD/Index Name]
Methyl N-{[methyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanyl)amino](4-methylphenyl)acetyl}glycinate [ACD/IUPAC Name]
Methyl-N-{[methyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanyl)amino](4-methylphenyl)acetyl}glycinat [German] [ACD/IUPAC Name]
N-{2-[Méthyl(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}alanyl)amino]-2-(4-méthylphényl)acétyl}glycinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.1±32.9 °C
Index of Refraction: 1.530
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 55.43
ACD/KOC (pH 5.5): 591.17
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 29.58
ACD/KOC (pH 7.4): 315.47
Polar Surface Area: 121 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 363.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-015  (Modified Grain method)
    Subcooled liquid VP: 7.1E-013 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):  25.7
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5030.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.855E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8020
   Biowin2 (Non-Linear Model)     :   0.9339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0667  (months      )
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0620
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2319
 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):  9.47E-011 Pa (7.1E-013 mm Hg)
  Log Koa (Koawin est  ): 18.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+004 
       Octanol/air (Koa) model:  8.81E+005 
   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 =  56.2448 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.282 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    :  20.75
      Log Koc:  1.317 

 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 = 1.051 (BCF = 11.25)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.465E+014  hours   (3.944E+013 days)
    Half-Life from Model Lake : 1.033E+016  hours   (4.302E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.58e-005       4.56         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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