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Search term: MF = 'C_{26}H_{23}NO_{4}'
ChemSpider 2D Image | (2R,4E)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-4-pentenoic acid | C26H23NO4

(2R,4E)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-4-pentenoic acid

  • Molecular FormulaC26H23NO4
  • Average mass413.465 Da
  • Monoisotopic mass413.162720 Da
  • ChemSpider ID4642933

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R,4E)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-4-pentenoic acid [ACD/IUPAC Name]
(2R,4E)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-4-pentensäure [German] [ACD/IUPAC Name]
4-Pentenoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl-, (2R,4E)- [ACD/Index Name]
Acide (2R,4E)-2-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-5-phényl-4-penténoïque [French] [ACD/IUPAC Name]
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-phenylpent-4-enoic acid
(r)-2-(fmoc-amino)-5-phenyl-4-pentenoic acid
(R)-2-(Fmoc-amino)-5-phenyl-4-pentenoicacid
(R)-N-Fmoc-Styrylalanine
(R,E)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-5-phenylpent-4-enoic acid
1211448-58-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09802_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: 683.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.3±3.0 kJ/mol
    Flash Point: 367.0±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 53.45
    ACD/KOC (pH 5.5): 148.27
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 5.45
    Polar Surface Area: 76 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 328.1±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.95E-010 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):  0.01145
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.7624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2226
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3418
 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):  3.93E-008 Pa (2.95E-010 mm Hg)
  Log Koa (Koawin est  ): 18.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.3 
       Octanol/air (Koa) model:  5.2E+005 
   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 =  91.2183 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.8183 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.868E+005
      Log Koc:  5.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.916E+011  hours   (1.632E+010 days)
    Half-Life from Model Lake : 4.272E+012  hours   (1.78E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       7.86e-005       1.66         1000       
   Water     5.89            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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