ChemSpider 2D Image | Boc-Ala-ONp | C14H18N2O6

Boc-Ala-ONp

  • Molecular FormulaC14H18N2O6
  • Average mass310.302 Da
  • Monoisotopic mass310.116486 Da
  • ChemSpider ID5384770

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

219-621-5 [EINECS]
2483-49-0 [RN]
4-Nitrophenyl N-((1,1-dimethylethoxy)carbonyl)-L-alaninate
4-Nitrophenyl N-(tert-butoxycarbonyl)-L-alaninate
4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate [ACD/IUPAC Name]
4-Nitrophenyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninat [German] [ACD/IUPAC Name]
Boc-Ala-ONp
Boc-L-alanine 4-nitrophenyl ester
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester [ACD/Index Name]
MFCD00038117 [MDL number]
More...

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

15052_FLUKA [DBID]
ZINC02575523 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.6±24.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.02
    ACD/KOC (pH 5.5): 683.26
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.00
    ACD/KOC (pH 7.4): 683.03
    Polar Surface Area: 110 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 250.7±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-005 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):  21.53
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.737E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3646
   Biowin2 (Non-Linear Model)     :   0.3681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2252  (months      )
   Biowin4 (Primary Survey Model) :   3.5608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0469
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4062
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1309 E-12 cm3/molecule-sec
      Half-Life =     1.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.6
      Log Koc:  2.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.460E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.799  days   
  Kb Half-Life at pH 7:      17.988  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.379 (BCF = 23.93)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.515E+007  hours   (2.298E+006 days)
    Half-Life from Model Lake : 6.017E+008  hours   (2.507E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000104        31.6         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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