ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycinamide | C16H30N4O6

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycinamide

  • Molecular FormulaC16H30N4O6
  • Average mass374.433 Da
  • Monoisotopic mass374.216522 Da
  • ChemSpider ID8842478

More details:

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

Glycinamide, N-[(1,1-dimethylethoxy)carbonyl]glycyl-N-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycinamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycinamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycyl-N-[2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)éthyl]glycinamide [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: 638.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.2±30.1 °C
Index of Refraction: 1.483
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.39
ACD/KOC (pH 5.5): 64.87
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 64.84
Polar Surface Area: 135 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 329.2±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-009 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):  243.9
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.202E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -17.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.8384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3416
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8558 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524
      Log Koc:  2.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.526E-005  L/mol-sec
  Kb Half-Life at pH 8:     622.863  years  
  Kb Half-Life at pH 7:    6228.626  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+016  hours   (9.026E+014 days)
    Half-Life from Model Lake : 2.363E+017  hours   (9.846E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.93e-010       6.61         1000       
   Water     53.3            4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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