ChemSpider 2D Image | 2,5-Dioxo-1-pyrrolidinyl N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-asparaginate | C13H19N3O7

2,5-Dioxo-1-pyrrolidinyl N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-asparaginate

  • Molecular FormulaC13H19N3O7
  • Average mass329.306 Da
  • Monoisotopic mass329.122314 Da
  • ChemSpider ID9068089

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,5-Dioxo-1-pyrrolidinyl N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-asparaginate [ACD/IUPAC Name]
2,5-Dioxo-1-pyrrolidinyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-asparaginat [German] [ACD/IUPAC Name]
L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester [ACD/Index Name]
N2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-asparaginate de 2,5-dioxo-1-pyrrolidinyle [French] [ACD/IUPAC Name]
(2,5-dioxopyrrolidin-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
(2,5-dioxopyrrolidin-1-yl) 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
(S)-2,5-Dioxopyrrolidin-1-yl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate
[42002-18-6] [RN]
42002-18-6 [RN]
Boc-Asn-Osu
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.539
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -1.25
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.49
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.48
    Polar Surface Area: 145 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 240.6±5.0 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) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  8.618e+004
       log Kow used: -2.73 (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:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.832E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -17.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6965
   Biowin2 (Non-Linear Model)     :   0.5769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0774
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6846
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1513 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.1
      Log Koc:  2.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.916E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.350  minutes
  Kb Half-Life at pH 7:      23.499  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+016  hours   (1.206E+015 days)
    Half-Life from Model Lake : 3.158E+017  hours   (1.316E+016 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       2.89e-010       6.09         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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