ChemSpider 2D Image | Z-D-Dap-OH | C11H14N2O4

Z-D-Dap-OH

  • Molecular FormulaC11H14N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323526
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-Amino-N-[(benzyloxy)carbonyl]-D-alanin [German] [ACD/IUPAC Name]
3-Amino-N-[(benzyloxy)carbonyl]-D-alanine [ACD/IUPAC Name]
3-Amino-N-[(benzyloxy)carbonyl]-D-alanine [French] [ACD/IUPAC Name]
3-Amino-N-[(phenylmethoxy)carbonyl]-D-alanine
62234-37-1 [RN]
Cbz- D-2,3-diaminopropionic acid
Cbz-β-Amino-D-alanine
CBZ-β-AMINO-D-ALANINE
D-Alanine, 3-amino-N-[(phenylmethoxy)carbonyl]- [ACD/Index Name]
MFCD00237346 [MDL number]
More...

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

96084_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC00392025 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  4359
       log Kow used: -0.14 (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-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -14.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0683
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0370  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1314  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1585
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7940
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  30.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6547 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.55
      Log Koc:  1.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.364E+012  hours   (2.652E+011 days)
    Half-Life from Model Lake : 6.943E+013  hours   (2.893E+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       3.34e-008       4.45         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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