ChemSpider 2D Image | BOC-TYR-ONP | C20H22N2O7

BOC-TYR-ONP

  • Molecular FormulaC20H22N2O7
  • Average mass402.398 Da
  • Monoisotopic mass402.142700 Da
  • ChemSpider ID5381771
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

20866-55-1 [RN]
4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tyrosinate [ACD/IUPAC Name]
4-Nitrophenyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-tyrosinat [German] [ACD/IUPAC Name]
BOC-TYR-ONP
L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-tyrosinate de 4-nitrophényle [French] [ACD/IUPAC Name]
(4-nitrophenyl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
(S)-4-Nitrophenyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate
[20866-55-1] [RN]
4-NITROPHENYL (2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(4-HYDROXYPHENYL)PROPANOATE
More...

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

ZINC02555051 [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: 604.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 319.2±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 457.62
    ACD/KOC (pH 5.5): 2792.44
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 455.22
    ACD/KOC (pH 7.4): 2777.78
    Polar Surface Area: 131 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 309.8±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) =  3.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  492.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.28E-011  (Modified Grain method)
        Subcooled liquid VP: 5.66E-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):  2.028
           log Kow used: 3.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31.428 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.57E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.640E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.93  (KowWin est)
      Log Kaw used:  -14.193  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.123
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4912
       Biowin2 (Non-Linear Model)     :   0.4103
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0032  (months      )
       Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2799
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7494
     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):  7.55E-007 Pa (5.66E-009 mm Hg)
      Log Koa (Koawin est  ): 18.123
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.98 
           Octanol/air (Koa) model:  3.26E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  50.8931 E-12 cm3/molecule-sec
          Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.522 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.348E+004
          Log Koc:  4.728 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.460E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.799  days   
      Kb Half-Life at pH 7:      17.988  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.324 (BCF = 211)
           log Kow used: 3.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.481E+012  hours   (3.117E+011 days)
        Half-Life from Model Lake : 8.161E+013  hours   (3.4E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.97  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    26.68  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       1.6e-007        5.04         1000       
       Water     8.58            1.44e+003    1000       
       Soil      89.3            2.88e+003    1000       
       Sediment  2.17            1.3e+004     0          
         Persistence Time: 2.91e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement