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Search term: MF = 'C_{31}H_{27}NO_{5}'
ChemSpider 2D Image | Fmoc-Tyr(Bzl)-OH | C31H27NO5

Fmoc-Tyr(Bzl)-OH

  • Molecular FormulaC31H27NO5
  • Average mass493.550 Da
  • Monoisotopic mass493.188934 Da
  • ChemSpider ID18700251

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

71989-40-7 [RN]
Fmoc-O-benzyl-L-tyrosine
Fmoc-Tyr(Bzl)-OH
L-Tyrosine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-O-(phenylmethyl)- [ACD/Index Name]
O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosin [German] [ACD/IUPAC Name]
O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-tyrosine [ACD/IUPAC Name]
O-Benzyl-N-[(9H-fluorén-9-ylméthoxy)carbonyl]-L-tyrosine [French] [ACD/IUPAC Name]
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
(2S)-3-[4-(BENZYLOXY)PHENYL]-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)PROPANOIC ACID
(2S)-3-[4-(BENZYLOXY)PHENYL]-2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}PROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00065682 [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: 719.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.1±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 134.35
ACD/KOC (pH 5.5): 213.11
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 10.89
ACD/KOC (pH 7.4): 17.28
Polar Surface Area: 85 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 388.1±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-015  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.0004788
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -15.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0341
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2405  (months      )
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4060
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5536
 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):  2.96E-010 Pa (2.22E-012 mm Hg)
  Log Koa (Koawin est  ): 21.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  8.32E+008 
   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 =  69.7264 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  4.939E+006
      Log Koc:  6.694 

 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: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.536E+013  hours   (2.723E+012 days)
    Half-Life from Model Lake :  7.13E+014  hours   (2.971E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       3.9e-005        3.68         1000       
   Water     1.65            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.79e+003 hr

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