ChemSpider 2D Image | MFCD11506034 | C16H21NO5

MFCD11506034

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID9144018

More details:

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

151870-52-9 [RN]
2-tert-Butoxycarbonylamino-3-oxo-3-phenyl-propionic acid ethyl ester
Ethyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-β-oxophenylalaninate [ACD/IUPAC Name]
Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-β-oxophenylalaninat [German] [ACD/IUPAC Name]
MFCD11506034
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-β-oxophénylalaninate d'éthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-β-oxo-, ethyl ester [ACD/Index Name]
[151870-52-9] [RN]
Ethyl 2-((tert-butoxycarbonyl)amino)-3-oxo-3-phenylpropanoate
ethyl 2-(tert-butoxycarbonyl)-3-oxo-3-phenylpropanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 434.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.7±25.9 °C
    Index of Refraction: 1.509
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.42
    ACD/KOC (pH 5.5): 797.20
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.13
    ACD/KOC (pH 7.4): 794.32
    Polar Surface Area: 82 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 269.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-005  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  14.48
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1661.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8059
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.2242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4353
 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):  0.00823 Pa (6.17E-005 mm Hg)
  Log Koa (Koawin est  ): 13.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000365 
       Octanol/air (Koa) model:  8.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0239 E-12 cm3/molecule-sec
      Half-Life =     1.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231
      Log Koc:  2.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.372E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.499  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.062 (BCF = 11.53)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.003E+008  hours   (2.501E+007 days)
    Half-Life from Model Lake : 6.548E+009  hours   (2.728E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.29e-005       25.6         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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