ChemSpider 2D Image | (2S)-2-{[(2S)-1-{[(2S)-2-Carboxy-2-hydroxyethyl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-4-phenylbutanoic acid | C22H26N2O6

(2S)-2-{[(2S)-1-{[(2S)-2-Carboxy-2-hydroxyethyl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-4-phenylbutanoic acid

  • Molecular FormulaC22H26N2O6
  • Average mass414.452 Da
  • Monoisotopic mass414.179077 Da
  • ChemSpider ID8063674
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-2-{[(2S)-1-{[(2S)-2-Carboxy-2-hydroxyethyl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-4-phenylbutanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2S)-1-{[(2S)-2-Carboxy-2-hydroxyethyl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-4-phenylbutansäure [German] [ACD/IUPAC Name]
(2S)-2-{[(2S)-1-{[(2S)-2-carboxy-2-hydroxyethyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-phenylbutanoic acid
Acide (2S)-2-{[(2S)-1-{[(2S)-2-carboxy-2-hydroxyéthyl]amino}-1-oxo-3-phényl-2-propanyl]amino}-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, α-[[(1S)-2-[[(2S)-2-carboxy-2-hydroxyethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-, (αS)- [ACD/Index Name]
(2S)-2-{[(1S)-1-{[(2S)-2-carboxy-2-hydroxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid
2-[1-(2-Carboxy-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethylamino]-4-phenyl-butyric acid
sch39370

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

Density: 1.3±0.1 g/cm3
Boiling Point: 737.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 399.7±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 317.6±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-020  (Modified Grain method)
    Subcooled liquid VP: 1.05E-016 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):  2.27
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.428 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 :   3.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.423E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -19.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5838
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0370  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2718  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2553
 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):  1.4E-014 Pa (1.05E-016 mm Hg)
  Log Koa (Koawin est  ): 19.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+008 
       Octanol/air (Koa) model:  6.19E+006 
   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 = 129.8360 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 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    :  6400
      Log Koc:  3.806 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.088E+018  hours   (1.287E+017 days)
    Half-Life from Model Lake : 3.369E+019  hours   (1.404E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000222        1.98         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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