ChemSpider 2D Image | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-leucylglycine | C23H26N2O5

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-leucylglycine

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID5370928
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glycine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-leucyl- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-leucylglycin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-leucylglycine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-L-leucylglycine [French] [ACD/IUPAC Name]
(S)-2-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylpentanamido)acetic acid
2-[(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-methylpentanamido]acetic acid
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]acetic acid
82007-05-4 [RN]
fmoc-leu-gly-oh
FMOC-L-LEU-GLY-OH
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 682.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 366.6±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.12
    ACD/LogD (pH 7.4): -0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 331.6±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) =  3.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  613.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.7E-014  (Modified Grain method)
        Subcooled liquid VP: 3.34E-011 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):  0.3532
           log Kow used: 3.24 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20.198 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.27E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.177E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.24  (KowWin est)
      Log Kaw used:  -13.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.525
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9692
       Biowin2 (Non-Linear Model)     :   0.8910
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4809  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9716  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1410
       Biowin6 (MITI Non-Linear Model):   0.0106
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8027
     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):  4.45E-009 Pa (3.34E-011 mm Hg)
      Log Koa (Koawin est  ): 16.525
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  674 
           Octanol/air (Koa) model:  8.22E+003 
       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 =  47.4096 E-12 cm3/molecule-sec
          Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.707 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    :  2.659E+004
          Log Koc:  4.425 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
      Kb Half-Life at pH 8: 2.070E+004  years  
      Kb Half-Life at pH 7: 2.070E+005  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 3.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  9.34E+011  hours   (3.892E+010 days)
        Half-Life from Model Lake : 1.019E+013  hours   (4.245E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.33  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.19  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       0.000466        5.41         1000       
       Water     12.1            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.477           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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