ChemSpider 2D Image | Fmoc-D-phe(4-ph)-OH | C30H25NO4

Fmoc-D-phe(4-ph)-OH

  • Molecular FormulaC30H25NO4
  • Average mass463.524 Da
  • Monoisotopic mass463.178345 Da
  • ChemSpider ID2042520

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(4-Biphenylyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(4-Biphenylyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propansäure [German] [ACD/IUPAC Name]
(2S)-3-(Biphenyl-4-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid (non-preferred name)
199110-64-0 [RN]
Acide (2S)-3-(4-biphénylyl)-2-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}propanoïque [French] [ACD/IUPAC Name]
Fmoc-4-phenyl-Phe-OH
Fmoc-D-phe(4-ph)-OH
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
(2S)-3-(Biphenyl-4-yl)-2-({[(9H-fluoren-9-y)lmethoxy]carbonyl}amino)propanoic acid
(2S)-3-{[1,1'-biphenyl]-4-yl}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
More...

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

205526-38-1 199110-64-0 [DBID]
MFCD00191198 [DBID]
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H52108

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 207.42
ACD/KOC (pH 5.5): 388.91
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 7.74
ACD/KOC (pH 7.4): 14.51
Polar Surface Area: 76 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 368.7±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-015  (Modified Grain method)
    Subcooled liquid VP: 3.97E-012 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):  0.0007809
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.475E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -13.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.7374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4562
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7243
 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):  5.29E-010 Pa (3.97E-012 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+003 
       Octanol/air (Koa) model:  4.93E+007 
   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 =  40.4994 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.169 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    :  6.516E+006
      Log Koc:  6.814 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.939E+012  hours   (1.641E+011 days)
    Half-Life from Model Lake : 4.297E+013  hours   (1.791E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.000522        6.34         1000       
   Water     2.3             900          1000       
   Soil      43.7            1.8e+003     1000       
   Sediment  54              8.1e+003     0          
     Persistence Time: 3.75e+003 hr

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