ChemSpider 2D Image | Fmoc-3-(2-pyridyl)-L-alanine | C23H20N2O4

Fmoc-3-(2-pyridyl)-L-alanine

  • Molecular FormulaC23H20N2O4
  • Average mass388.416 Da
  • Monoisotopic mass388.142303 Da
  • ChemSpider ID848043

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-N-FMOC-(2-Pyridyl)alanine
185379-40-2 [RN]
2-Pyridinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- [ACD/Index Name]
Fmoc-3-(2-pyridyl)-L-alanine
Fmoc-β-(2-pyridyl)-Ala-OH
MFCD00672564 [MDL number]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(2-pyridinyl)-L-alanin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(2-pyridinyl)-L-alanine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-3-(2-pyridinyl)-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-2-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47292_FLUKA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 335.4±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 9.28
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 296.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  15.28
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -15.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.2078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3073
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1757
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 19.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  3.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9046 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.725E+005
      Log Koc:  5.237 

 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: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.117E+014  hours   (8.822E+012 days)
    Half-Life from Model Lake :  2.31E+015  hours   (9.624E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       5.43e-008       7.57         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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