ChemSpider 2D Image | 1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl-N-[(2S)-2-(methylamino)propanoyl]-D-alaninamide | C17H30N4O5

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl-N-[(2S)-2-(methylamino)propanoyl]-D-alaninamide

  • Molecular FormulaC17H30N4O5
  • Average mass370.444 Da
  • Monoisotopic mass370.221619 Da
  • ChemSpider ID113693
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl-N-[(2S)-2-(methylamino)propanoyl]-D-alaninamid [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl-N-[(2S)-2-(methylamino)propanoyl]-D-alaninamide [ACD/IUPAC Name]
1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-prolyl-N-[(2S)-2-(méthylamino)propanoyl]-D-alaninamide [French] [ACD/IUPAC Name]
D-Alaninamide, 1-[(1,1-dimethylethoxy)carbonyl]-L-prolyl-N-[(2S)-2-(methylamino)-1-oxopropyl]- [ACD/Index Name]
103137-93-5 [RN]
BPAAM
N-tert-Butyloxycarbonyl-prolyl-alanyl-alanyl-methylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±30.1 °C
Index of Refraction: 1.505
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.77
Polar Surface Area: 117 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 318.7±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  292.7
       log Kow used: -0.13 (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 :   2.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.213E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -16.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8308
   Biowin2 (Non-Linear Model)     :   0.6976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0919  (months      )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2332
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0185
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 16.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  1.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9009 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 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    :  5165
      Log Koc:  3.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.954E+015  hours   (1.647E+014 days)
    Half-Life from Model Lake : 4.313E+016  hours   (1.797E+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       4.18e-007       2.2          1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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