ChemSpider 2D Image | Fmoc-Glu-OAll | C23H23NO6

Fmoc-Glu-OAll

  • Molecular FormulaC23H23NO6
  • Average mass409.432 Da
  • Monoisotopic mass409.152527 Da
  • ChemSpider ID5383556

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-5-(Allyloxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
(4S)-5-(Allyloxy)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
1-(2-Propen-1-yl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate
144120-54-7 [RN]
Acide (4S)-5-(allyloxy)-4-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Fmoc-Glu-OAll
Fmoc-L-glutamic acid 1-allyl ester
L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propen-1-yl) ester [ACD/Index Name]
MFCD00467718 [MDL number]
(4S)-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-oxo-5-(prop-2-en-1-yloxy)pentanoic acid
More...

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

47702_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: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 109.15
ACD/KOC (pH 5.5): 481.04
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 7.65
Polar Surface Area: 102 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 323.8±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.105
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9337
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0674
 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):  5.47E-007 Pa (4.1E-009 mm Hg)
  Log Koa (Koawin est  ): 18.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49 
       Octanol/air (Koa) model:  5.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0310 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.342E+004
      Log Koc:  4.128 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.016E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.379  years  
  Kb Half-Life at pH 7:      43.789  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.536E+012  hours   (2.307E+011 days)
    Half-Life from Model Lake : 6.039E+013  hours   (2.516E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       4.81e-007       3.94         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement