ChemSpider 2D Image | N-[(3S)-1-Fluoro-2-oxo-5-phenyl-3-pentanyl]-Nalpha-(4-morpholinylcarbonyl)phenylalaninamide | C25H30FN3O4

N-[(3S)-1-Fluoro-2-oxo-5-phenyl-3-pentanyl]-Nα-(4-morpholinylcarbonyl)phenylalaninamide

  • Molecular FormulaC25H30FN3O4
  • Average mass455.522 Da
  • Monoisotopic mass455.222046 Da
  • ChemSpider ID2338943

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-Morpholinecarboxamide, N-[2-[[(1S)-3-fluoro-2-oxo-1-(2-phenylethyl)propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]- [ACD/Index Name]
N-[(3S)-1-Fluor-2-oxo-5-phenyl-3-pentanyl]-Nα-(4-morpholinylcarbonyl)phenylalaninamid [German] [ACD/IUPAC Name]
N-[(3S)-1-Fluoro-2-oxo-5-phenyl-3-pentanyl]-Nα-(4-morpholinylcarbonyl)phenylalaninamide [ACD/IUPAC Name]
N-[(3S)-1-Fluoro-2-oxo-5-phényl-3-pentanyl]-Nα-(4-morpholinylcarbonyl)phénylalaninamide [French] [ACD/IUPAC Name]
(S-(R*,R*))-N-(3-Fluoro-2-oxo-1-(2-phenylethyl)propyl)-α-((((4-morpholinylmethyl)amino)carbonyl)amino)benzenepropanamide
148504-23-8 [RN]
Benzenepropanamide, N-(3-fluoro-2-oxo-1-(2-phenylethyl)propyl)-α-((((4-morpholinylmethyl)amino)carbonyl)amino)-, (S-(R*,R*))-
Morpholine urea-phenylalanyl-homophenylalanine methyl fluoride
N-[(3S)-1-FLUORO-2-OXO-5-PHENYLPENTAN-3-YL]-2-(MORPHOLINE-4-CARBONYLAMINO)-3-PHENYLPROPANAMIDE
N-[1-[[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
More...

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

P 34081 [DBID]
P-34081 [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: 761.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.6±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.46
ACD/KOC (pH 5.5): 648.01
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.44
ACD/KOC (pH 7.4): 647.89
Polar Surface Area: 88 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 374.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-015  (Modified Grain method)
    Subcooled liquid VP: 4.88E-012 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):  6.176
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.143E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7658
   Biowin2 (Non-Linear Model)     :   0.5253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0015  (months      )
   Biowin4 (Primary Survey Model) :   3.2367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3327
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9022
 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):  6.51E-010 Pa (4.88E-012 mm Hg)
  Log Koa (Koawin est  ): 20.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+003 
       Octanol/air (Koa) model:  4.71E+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 =  82.0243 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 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    :  2.643E+004
      Log Koc:  4.422 

 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 = 1.417 (BCF = 26.1)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.743E+016  hours   (7.262E+014 days)
    Half-Life from Model Lake : 1.901E+017  hours   (7.922E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.4e-007        3.13         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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