ChemSpider 2D Image | Fmoc-N-Me-Leu-OH | C22H25NO4

Fmoc-N-Me-Leu-OH

  • Molecular FormulaC22H25NO4
  • Average mass367.438 Da
  • Monoisotopic mass367.178345 Da
  • ChemSpider ID5378864

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-4-methylpentanoic acid
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
103478-62-2 [RN]
Fmoc-N-Me-Leu-OH
Fmoc-N-methyl-L-leucine
L-Leucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-leucin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-leucine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-N-méthyl-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[(fluoren-9-ylmethoxy)-N-methylcarbonylamino]-4-methylpentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00151933 [DBID]
47597_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.7±24.3 °C
Index of Refraction: 1.581
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 37.82
ACD/KOC (pH 5.5): 124.27
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 3.91
Polar Surface Area: 67 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 307.6±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-008 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):  0.08145
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7795
   Biowin2 (Non-Linear Model)     :   0.5051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1886
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3404
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9902 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.86E+004
      Log Koc:  4.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.788E-021  L/mol-sec
  Kb Half-Life at pH 8: 7.878E+018  years  
  Kb Half-Life at pH 7: 7.878E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.235E+009  hours   (1.765E+008 days)
    Half-Life from Model Lake :  4.62E+010  hours   (1.925E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       5.92e-005       6.94         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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