ChemSpider 2D Image | Fmoc-Phe(2-Br)-OH | C24H20BrNO4

Fmoc-Phe(2-Br)-OH

  • Molecular FormulaC24H20BrNO4
  • Average mass466.324 Da
  • Monoisotopic mass465.057556 Da
  • ChemSpider ID2016199
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2S)-3-(2-Bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
220497-47-2 [RN]
2-Brom-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanin [German] [ACD/IUPAC Name]
2-Bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine [ACD/IUPAC Name]
2-Bromo-N-[(9H-fluorén-9-ylméthoxy)carbonyl]-L-phénylalanine [French] [ACD/IUPAC Name]
Fmoc-2-bromo-L-phenylalanine
Fmoc-D-phe(2-Br)-OH
Fmoc-Phe(2-Br)-OH
L-Phenylalanine, 2-bromo-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- [ACD/Index Name]
MFCD01311743 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 657.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±3.0 kJ/mol
    Flash Point: 351.2±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 58.20
    ACD/KOC (pH 5.5): 152.01
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 6.08
    Polar Surface Area: 76 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 319.6±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) =  5.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.28E-013  (Modified Grain method)
        Subcooled liquid VP: 2.34E-010 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):  0.004181
           log Kow used: 5.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.015353 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.66E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.215E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.54  (KowWin est)
      Log Kaw used:  -13.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.708
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6768
       Biowin2 (Non-Linear Model)     :   0.0770
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2008  (months      )
       Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3388
       Biowin6 (MITI Non-Linear Model):   0.0025
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4653
     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):  3.12E-008 Pa (2.34E-010 mm Hg)
      Log Koa (Koawin est  ): 18.708
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  96.2 
           Octanol/air (Koa) model:  1.25E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.4806 E-12 cm3/molecule-sec
          Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.722 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.852E+005
          Log Koc:  5.455 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.616E+011  hours   (3.174E+010 days)
        Half-Life from Model Lake : 8.309E+012  hours   (3.462E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.76  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.02  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       3.33e-005       7.44         1000       
       Water     3.89            1.44e+003    1000       
       Soil      60.2            2.88e+003    1000       
       Sediment  35.9            1.3e+004     0          
         Persistence Time: 4.37e+003 hr
    
    
    
    
                        

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