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Search term: MF = 'C_{14}H_{26}N_{2}O_{5}'
ChemSpider 2D Image | Methyl N-(tert-butoxycarbonyl)-D-leucylglycinate | C14H26N2O5

Methyl N-(tert-butoxycarbonyl)-D-leucylglycinate

  • Molecular FormulaC14H26N2O5
  • Average mass302.367 Da
  • Monoisotopic mass302.184174 Da
  • ChemSpider ID1267775

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Glycine, N-[(1,1-dimethylethoxy)carbonyl]-D-leucyl-, methyl ester [ACD/Index Name]
Methyl N-(tert-butoxycarbonyl)-D-leucylglycinate
Methyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-leucylglycinate [ACD/IUPAC Name]
MethylN-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-leucylglycinat [German] [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-D-leucylglycinate de méthyle [French] [ACD/IUPAC Name]
(R)-methyl 2-(2-((tert-butoxycarbonyl)amino)-4-methylpentanamido)acetate
62188-56-1 [RN]
METHYL 2-[(2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-4-METHYLPENTANAMIDO]ACETATE
METHYL 2-[[(2R)-4-METHYL-2-[(2-METHYLPROPAN-2-YL)OXYCARBONYLAMINO]PENTANOYL]AMINO]ACETATE

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

ZINC01714944 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 439.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.9±23.2 °C
    Index of Refraction: 1.462
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.75
    ACD/KOC (pH 5.5): 177.68
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.75
    ACD/KOC (pH 7.4): 177.64
    Polar Surface Area: 94 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 282.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.25E-005 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):  466.2
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.790E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -7.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.2180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6513
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.000849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.0636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7301 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.4
      Log Koc:  2.306 

 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:      36.181  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.568 (BCF = 3.701)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+006  hours   (1.342E+005 days)
    Half-Life from Model Lake : 3.515E+007  hours   (1.464E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00368         8.35         1000       
   Water     30              900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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