ChemSpider 2D Image | 2-Methyl-2-propanyl 4-azido-3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-valinate | C15H28N4O4

2-Methyl-2-propanyl 4-azido-3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-valinate

  • Molecular FormulaC15H28N4O4
  • Average mass328.407 Da
  • Monoisotopic mass328.211060 Da
  • ChemSpider ID8957833
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Methyl-2-propanyl 4-azido-3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-valinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-azido-3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-valinat [German] [ACD/IUPAC Name]
4-Azido-3-méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-D-valinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
D-Valine, 4-azido-N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.93
ACD/KOC (pH 5.5): 3151.80
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.77
ACD/KOC (pH 7.4): 3150.86
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-008 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):  6274
       log Kow used: -1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -14.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2926
   Biowin2 (Non-Linear Model)     :   0.1481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9283  (months      )
   Biowin4 (Primary Survey Model) :   3.3347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2280
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2089
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7350 E-12 cm3/molecule-sec
      Half-Life =     0.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.23
      Log Koc:  1.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E-005  L/mol-sec
  Kb Half-Life at pH 8:    1632.029  years  
  Kb Half-Life at pH 7: 1.632E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+013  hours   (6.016E+011 days)
    Half-Life from Model Lake : 1.575E+014  hours   (6.563E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.67e-008       23.9         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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