ChemSpider 2D Image | (betaS)-beta-Hydroxy-N-[(4-nitrophenyl)acetyl]-D-phenylalanine | C17H16N2O6

(βS)-β-Hydroxy-N-[(4-nitrophenyl)acetyl]-D-phenylalanine

  • Molecular FormulaC17H16N2O6
  • Average mass344.319 Da
  • Monoisotopic mass344.100830 Da
  • ChemSpider ID809323

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(βS)-β-Hydroxy-N-[(4-nitrophenyl)acetyl]-D-phenylalanin [German] [ACD/IUPAC Name]
(βS)-β-Hydroxy-N-[(4-nitrophenyl)acetyl]-D-phenylalanine [ACD/IUPAC Name]
(βS)-β-Hydroxy-N-[2-(4-nitrophényl)acétyl]-D-phénylalanine [French] [ACD/IUPAC Name]
1280787-16-7 [RN]
D-Phenylalanine, β-hydroxy-N-[2-(4-nitrophenyl)acetyl]-, (βS)-
D-Phenylalanine, β-hydroxy-N-[2-(4-nitrophenyl)acetyl]-, (βS)- [ACD/Index Name]
(2R,3S)-3-hydroxy-2-(2-(4-nitrophenyl)acetamido)-3-phenylpropanoic acid
(2R,3S)-3-hydroxy-2-[[2-(4-nitrophenyl)acetyl]amino]-3-phenylpropanoic acid
73169-34-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 365.8±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 132 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 243.5±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-015  (Modified Grain method)
    Subcooled liquid VP: 7.68E-013 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):  320.2
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -18.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0730
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5216
 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):  1.02E-010 Pa (7.68E-013 mm Hg)
  Log Koa (Koawin est  ): 19.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+004 
       Octanol/air (Koa) model:  1.62E+007 
   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 =  27.7812 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.620 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    :  126.6
      Log Koc:  2.103 

 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: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+017  hours   (9.949E+015 days)
    Half-Life from Model Lake : 2.605E+018  hours   (1.085E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.12e-007       9.24         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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