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, version: 14.00

    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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