ChemSpider 2D Image | N-[(2S)-3-{[(1R)-1-Amino-2-phenylethyl](hydroxy)phosphoryl}-2-benzylpropanoyl]-L-phenylalanine | C27H31N2O5P

N-[(2S)-3-{[(1R)-1-Amino-2-phenylethyl](hydroxy)phosphoryl}-2-benzylpropanoyl]-L-phenylalanine

  • Molecular FormulaC27H31N2O5P
  • Average mass494.519 Da
  • Monoisotopic mass494.197052 Da
  • ChemSpider ID4451208
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Phenylalanine, N-[(2S)-3-[[(1R)-1-amino-2-phenylethyl]hydroxyphosphinyl]-1-oxo-2-(phenylmethyl)propyl]- [ACD/Index Name]
N-[(2S)-3-{[(1R)-1-Amino-2-phenylethyl](hydroxy)phosphoryl}-2-benzylpropanoyl]-L-phenylalanin [German] [ACD/IUPAC Name]
N-[(2S)-3-{[(1R)-1-Amino-2-phenylethyl](hydroxy)phosphoryl}-2-benzylpropanoyl]-L-phenylalanine [ACD/IUPAC Name]
N-[(2S)-3-{[(1R)-1-Amino-2-phényléthyl](hydroxy)phosphoryl}-2-benzylpropanoyl]-L-phénylalanine [French] [ACD/IUPAC Name]
N-{(2r)-3-[(S)-[(1r)-1-Amino-2-Phenylethyl](Hydroxy)phosphoryl]-2-Benzylpropanoyl}-L-Phenylalanine
0PQ
N-{(2s)-3-[(R)-[(1r)-1-Amino-2-Phenylethyl](Hydroxy)phosphoryl]-2-Benzylpropanoyl}-L-Phenylalanine
PH0
PPH-DPH-PHE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 839.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.8±3.0 kJ/mol
Flash Point: 461.4±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.37
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 386.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-013  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  2.511
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -23.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4971
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5644
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9816
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 26.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  3.06E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0085 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6862
      Log Koc:  3.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.988E+021  hours   (3.328E+020 days)
    Half-Life from Model Lake : 8.714E+022  hours   (3.631E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       3.43e-015       3.09         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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