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Search term: MF = 'C_{25}H_{23}NO_{4}'
ChemSpider 2D Image | Fmoc-N-Me-Phe-OH | C25H23NO4

Fmoc-N-Me-Phe-OH

  • Molecular FormulaC25H23NO4
  • Average mass401.454 Da
  • Monoisotopic mass401.162720 Da
  • ChemSpider ID848079

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

77128-73-5 [RN]
Fmoc-N-Me-Phe-OH
Fmoc-N-methyl-L-phenylalanine
L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-phenylalanine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-N-méthyl-L-phénylalanine [French] [ACD/IUPAC Name]
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-phenylpropanoic acid
(2S)-2-[(fluoren-9-ylmethoxy)-N-methylcarbonylamino]-3-phenylpropanoic acid
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00151938 [DBID]
47598_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: 595.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 313.9±27.1 °C
Index of Refraction: 1.629
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 46.70
ACD/KOC (pH 5.5): 136.35
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 4.87
Polar Surface Area: 67 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 318.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.02746
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -12.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9461
   Biowin2 (Non-Linear Model)     :   0.8714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3040
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4221
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  7.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8503 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.187E+005
      Log Koc:  5.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.685E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.268E+010  years  
  Kb Half-Life at pH 7: 2.268E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+011  hours   (5.342E+009 days)
    Half-Life from Model Lake : 1.399E+012  hours   (5.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       5.62e-005       6.61         1000       
   Water     7.84            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  20.4            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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