ChemSpider 2D Image | MFCD01317030 | C15H20N2O5

MFCD01317030

  • Molecular FormulaC15H20N2O5
  • Average mass308.330 Da
  • Monoisotopic mass308.137207 Da
  • ChemSpider ID2042990

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-[4-(aminocarbonyl)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid
205126-71-2 [RN]
4-Carbamoyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanin [German] [ACD/IUPAC Name]
4-Carbamoyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanine [ACD/IUPAC Name]
4-Carbamoyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanine [French] [ACD/IUPAC Name]
Boc-L-4-Carbamoylphe
L-Phenylalanine, 4-(aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]- [ACD/Index Name]
MFCD01317030
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-carbamoylphenyl)propanoic acid
(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(4-CARBAMOYLPHENYL)PROPANOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 276.8±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 247.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  643.1
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.344E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -13.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8339
   Biowin2 (Non-Linear Model)     :   0.8615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0545
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7873
 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):  6.21E-006 Pa (4.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  78.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7098 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.47
      Log Koc:  1.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.872E+011  hours   (2.03E+010 days)
    Half-Life from Model Lake : 5.315E+012  hours   (2.215E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.68e-007       10.4         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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