ChemSpider 2D Image | Boc-D-3,3-Diphenylalanine | C20H23NO4

Boc-D-3,3-Diphenylalanine

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID5382104

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3,3-diphenylpropanoic acid
117027-46-0 [RN]
143060-31-5 [RN]
Boc-D-3,3-Diphenylalanine
D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-β-phenyl- [ACD/Index Name]
MFCD00191187 [MDL number]
N-(tert-Butoxycarbonyl)-b-phenyl-D-phenylalanine
N-(tert-Butoxycarbonyl)-β-phenyl-D-phenylalanin
N-(tert-Butoxycarbonyl)-β-phenyl-D-phenylalanine
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-β-phenyl-D-phenylalanin [German] [ACD/IUPAC Name]
More...

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

494712_ALDRICH [DBID]
CCRIS 4693 [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: 502.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 257.8±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 21.04
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 292.5±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-009  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  9.547
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.9060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0753
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3152
 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):  4.49E-005 Pa (3.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0668 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7823 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9660
      Log Koc:  3.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.145E+009  hours   (1.727E+008 days)
    Half-Life from Model Lake : 4.522E+010  hours   (1.884E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       8.19e-006       8.92         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement