ChemSpider 2D Image | Methyl 2-methylalanyl-N-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-L-alaninate | C16H29N3O6

Methyl 2-methylalanyl-N-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-L-alaninate

  • Molecular FormulaC16H29N3O6
  • Average mass359.418 Da
  • Monoisotopic mass359.205627 Da
  • ChemSpider ID168705

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Méthylalanyl-N-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-alanyl)-L-alaninate de méthyle [French] [ACD/IUPAC Name]
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-N-(2-methylalanyl)-, methyl ester [ACD/Index Name]
Methyl 2-methylalanyl-N-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-L-alaninate [ACD/IUPAC Name]
Methyl-2-methylalanyl-N-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)-L-alaninat [German] [ACD/IUPAC Name]
72086-86-3 [RN]
Baaaome
METHYL (2S)-2-[(2S)-N-(2-AMINO-2-METHYLPROPANOYL)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANAMIDO]PROPANOATE
tert-Butyloxycarbonyl-alanyl-aminoisobutyryl-alanyl methyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±27.3 °C
Index of Refraction: 1.487
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 47.77
Polar Surface Area: 128 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 314.4±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 4.54E-007 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):  197.1
       log Kow used: 0.15 (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:
       Aliphatic Amines
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -13.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.6586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0986  (months      )
   Biowin4 (Primary Survey Model) :   3.4882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4515
 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):  6.05E-005 Pa (4.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  4.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5562 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.8
      Log Koc:  2.204 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.315  days   
  Kb Half-Life at pH 7:       4.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.286E+011  hours   (2.202E+010 days)
    Half-Life from Model Lake : 5.766E+012  hours   (2.403E+011 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       8.17e-008       4.71         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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