ChemSpider 2D Image | Methyl N-{[(2-methyl-2-propanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)amino](phenyl)acetyl}glycinate | C22H33N3O6

Methyl N-{[(2-methyl-2-propanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)amino](phenyl)acetyl}glycinate

  • Molecular FormulaC22H33N3O6
  • Average mass435.514 Da
  • Monoisotopic mass435.236938 Da
  • ChemSpider ID16508692

More details:

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

Glycine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]acetyl](1,1-dimethylethyl)amino]-2-phenylacetyl]-, methyl ester [ACD/Index Name]
Methyl N-{[(2-methyl-2-propanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)amino](phenyl)acetyl}glycinate [ACD/IUPAC Name]
Methyl-N-{[(2-methyl-2-propanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)amino](phenyl)acetyl}glycinat [German] [ACD/IUPAC Name]
N-{2-[(2-Méthyl-2-propanyl)(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}glycyl)amino]-2-phénylacétyl}glycinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.4±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 118.82
ACD/KOC (pH 5.5): 1003.26
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 67.43
ACD/KOC (pH 7.4): 569.36
Polar Surface Area: 121 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 385.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-015  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  9.611
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -16.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6848
   Biowin2 (Non-Linear Model)     :   0.8752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9205  (months      )
   Biowin4 (Primary Survey Model) :   3.3518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1551
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9593
 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):  5.61E-011 Pa (4.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+004 
       Octanol/air (Koa) model:  1.38E+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 =  53.2686 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 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    :  34.14
      Log Koc:  1.533 

 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 = 1.357 (BCF = 22.76)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.989E+014  hours   (2.496E+013 days)
    Half-Life from Model Lake : 6.534E+015  hours   (2.722E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       3.83e-005       4.82         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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