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
[(2S)-2-{[(9H-fluoren-9-ylmethoxy)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
More...

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

    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

    Click to predict properties on the Chemicalize site


    Advertisement