ChemSpider 2D Image | Phebestin | C24H31N3O5

Phebestin

  • Molecular FormulaC24H31N3O5
  • Average mass441.520 Da
  • Monoisotopic mass441.226379 Da
  • ChemSpider ID2334271
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

187402-73-9 [RN]
L-Phenylalanine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-L-valyl- [ACD/Index Name]
N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-L-valyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutanoyl]-L-valyl-L-phenylalanine [ACD/IUPAC Name]
N-[(2S,3R)-3-Amino-2-hydroxy-4-phénylbutanoyl]-L-valyl-L-phénylalanine [French] [ACD/IUPAC Name]
Phebestin
(2S)-2-[(2S)-2-[(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYLBUTANAMIDO]-3-METHYLBUTANAMIDO]-3-PHENYLPROPANOIC ACID
(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
(S)-2-((S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-3-methylbutanamido)-3-phenylpropanoic acid
L-Phenylalanine, N-((2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbuty)-L-va lyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_036619 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 784.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 119.7±3.0 kJ/mol
    Flash Point: 428.1±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.34
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 357.6±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) =  0.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  742.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  342.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.73E-022  (Modified Grain method)
        Subcooled liquid VP: 3.98E-018 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):  242.9
           log Kow used: 0.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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 :   2.20E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.327E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.99  (KowWin est)
      Log Kaw used:  -18.046  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.036
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.7084
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5584  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0526  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2543
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5527
     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):  5.31E-016 Pa (3.98E-018 mm Hg)
      Log Koa (Koawin est  ): 19.036
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.65E+009 
           Octanol/air (Koa) model:  2.67E+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 = 160.0347 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.802 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    :  2702
          Log Koc:  3.432 
    
     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: 0.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.592E+016  hours   (2.33E+015 days)
        Half-Life from Model Lake :   6.1E+017  hours   (2.542E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.0686          1.6          1000       
       Water     45              900          1000       
       Soil      54.8            1.8e+003     1000       
       Sediment  0.0948          8.1e+003     0          
         Persistence Time: 763 hr
    
    
    
    
                        

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