ChemSpider 2D Image | Methyl N-[(2R,3R)-2-azido-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]glycinate | C15H27N5O5

Methyl N-[(2R,3R)-2-azido-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]glycinate

  • Molecular FormulaC15H27N5O5
  • Average mass357.405 Da
  • Monoisotopic mass357.201233 Da
  • ChemSpider ID9036529

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, N-[(2R,3R)-2-azido-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-dimethyl-1-oxopentyl]-, methyl ester [ACD/Index Name]
Methyl N-[(2R,3R)-2-azido-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]glycinate [ACD/IUPAC Name]
Methyl-N-[(2R,3R)-2-azido-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]glycinat [German] [ACD/IUPAC Name]
N-[(2R,3R)-2-Azido-4,4-diméthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]glycinate de méthyle [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.72
ACD/KOC (pH 5.5): 626.54
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.72
ACD/KOC (pH 7.4): 626.49
Polar Surface Area: 106 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) =  -4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-011 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):  5.436e+005
       log Kow used: -4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.37  (KowWin est)
  Log Kaw used:  -16.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.9049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0222  (months      )
   Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5288
 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):  6.51E-009 Pa (4.88E-011 mm Hg)
  Log Koa (Koawin est  ): 12.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  461 
       Octanol/air (Koa) model:  0.581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1944 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 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    :  15.48
      Log Koc:  1.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.180  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+015  hours   (1.047E+014 days)
    Half-Life from Model Lake : 2.742E+016  hours   (1.142E+015 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       1.7e-007        3.12         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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