ChemSpider 2D Image | z-β-ala-osu | C15H16N2O6

z-β-ala-osu

  • Molecular FormulaC15H16N2O6
  • Average mass320.297 Da
  • Monoisotopic mass320.100830 Da
  • ChemSpider ID13465011

More details:

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

2,5-Dioxo-1-pyrrolidinyl N-[(benzyloxy)carbonyl]-β-alaninate [ACD/IUPAC Name]
2,5-Dioxo-1-pyrrolidinyl-N-[(benzyloxy)carbonyl]-β-alaninat [German] [ACD/IUPAC Name]
2,5-DIOXOPYRROLIDIN-1-YL 3-{[(BENZYLOXY)CARBONYL]AMINO}PROPANOATE
53733-97-4 [RN]
N-[(Benzyloxy)carbonyl]-β-alaninate de 2,5-dioxo-1-pyrrolidinyle [French] [ACD/IUPAC Name]
z-β-ala-osu
β-Alanine, N-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester [ACD/Index Name]
(2,5-dioxopyrrolidin-1-yl) 3-(phenylmethoxycarbonylamino)propanoate
[53733-97-4] [RN]
2,5-dioxopyrrolidin-1-yl 3-(((benzyloxy)carbonyl)amino)propanoate
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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: 1.582
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.95
    ACD/KOC (pH 5.5): 56.11
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.95
    ACD/KOC (pH 7.4): 56.11
    Polar Surface Area: 102 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 233.4±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-008 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):  2263
       log Kow used: -0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.861E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -13.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.7806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1606
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3817
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 12.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  2.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4975 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.4
      Log Koc:  2.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.546E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.765  minutes
  Kb Half-Life at pH 7:      17.646  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+012  hours   (1.044E+011 days)
    Half-Life from Model Lake : 2.735E+013  hours   (1.139E+012 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       2.85e-007       6.5          1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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