ChemSpider 2D Image | Boc-Phe-Onp | C20H22N2O6

Boc-Phe-Onp

  • Molecular FormulaC20H22N2O6
  • Average mass386.398 Da
  • Monoisotopic mass386.147797 Da
  • ChemSpider ID99872

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

231-404-7 [EINECS]
4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninate [ACD/IUPAC Name]
4-Nitrophenyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
7535-56-0 [RN]
Boc-L-phenylalanine 4-nitrophenyl ester
Boc-Phe-Onp
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester [ACD/Index Name]
MFCD00042811 [MDL number]
N-(tert-Butoxycarbonyl)-L-phenylalanine p-nitrophenyl ester
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalaninate de 4-nitrophényle [French] [ACD/IUPAC Name]
More...

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

15482_FLUKA [DBID]
ZINC02584399 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1589.56
ACD/KOC (pH 5.5): 6808.82
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1588.98
ACD/KOC (pH 7.4): 6806.33
Polar Surface Area: 110 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 311.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.14E-007 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):  0.2605
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5111
   Biowin2 (Non-Linear Model)     :   0.6803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0042  (months      )
   Biowin4 (Primary Survey Model) :   3.3874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2883
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7074
 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):  4.19E-005 Pa (3.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9950 E-12 cm3/molecule-sec
      Half-Life =     0.713 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.302E+004
      Log Koc:  4.519 

 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 = 2.694 (BCF = 494.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.622E+008  hours   (3.176E+007 days)
    Half-Life from Model Lake : 8.315E+009  hours   (3.464E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       2.97e-005       17.1         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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