ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[(2S)-3-methyl-1-oxo-2-butanyl]-L-valinamide | C17H31N3O5

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[(2S)-3-methyl-1-oxo-2-butanyl]-L-valinamide

  • Molecular FormulaC17H31N3O5
  • Average mass357.445 Da
  • Monoisotopic mass357.226379 Da
  • ChemSpider ID5042577
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Valinamide, N-[(1,1-dimethylethoxy)carbonyl]glycyl-N-[(1S)-1-formyl-2-methylpropyl]- [ACD/Index Name]
N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid tert-butyl ester
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[(2S)-3-methyl-1-oxo-2-butanyl]-L-valinamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-[(2S)-3-methyl-1-oxo-2-butanyl]-L-valinamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycyl-N-[(2S)-3-méthyl-1-oxo-2-butanyl]-L-valinamide [French] [ACD/IUPAC Name]
BOC-GVV-CHO

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

Bio2_000271 [DBID]
Bio2_000751 [DBID]
KBio2_000271 [DBID]
KBio2_002839 [DBID]
KBio2_005407 [DBID]
KBio3_000541 [DBID]
KBio3_000542 [DBID]
KBioGR_000271 [DBID]
KBioSS_000271 [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: 576.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.3±28.7 °C
Index of Refraction: 1.474
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.32
ACD/KOC (pH 5.5): 197.73
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.32
ACD/KOC (pH 7.4): 197.63
Polar Surface Area: 114 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 332.2±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.8E-009 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):  1667
       log Kow used: 0.61 (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:
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.339E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1779
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0643  (months      )
   Biowin4 (Primary Survey Model) :   3.9797  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7057
 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):  6.4E-007 Pa (4.8E-009 mm Hg)
  Log Koa (Koawin est  ): 13.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6918 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.6
      Log Koc:  2.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.741E+011  hours   (3.225E+010 days)
    Half-Life from Model Lake : 8.445E+012  hours   (3.519E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.44e-006       3.63         1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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