ChemSpider 2D Image | N-[(2R)-1-(Benzylsulfanyl)-3-oxo-2-propanyl]-Nalpha-(4-morpholinylcarbonyl)-L-phenylalaninamide | C24H29N3O4S

N-[(2R)-1-(Benzylsulfanyl)-3-oxo-2-propanyl]-Nα-(4-morpholinylcarbonyl)-L-phenylalaninamide

  • Molecular FormulaC24H29N3O4S
  • Average mass455.570 Da
  • Monoisotopic mass455.187866 Da
  • ChemSpider ID4450157
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-Morpholinecarboxamide, N-[(1S)-2-[[(1R)-1-formyl-2-[(phenylmethyl)thio]ethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]- [ACD/Index Name]
MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
N-[(2R)-1-(Benzylsulfanyl)-3-oxo-2-propanyl]-Nα-(4-morpholinylcarbonyl)-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(2R)-1-(Benzylsulfanyl)-3-oxo-2-propanyl]-Nα-(4-morpholinylcarbonyl)-L-phenylalaninamide [ACD/IUPAC Name]
N-[(2R)-1-(Benzylsulfanyl)-3-oxo-2-propanyl]-Nα-(4-morpholinylcarbonyl)-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-(morpholine-4-carbonylamino)-3-phenylpropanamide
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-{[(morpholin-4-yl)carbonyl]amino}-3-phenylpropanamide
BEK
C4P

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

Density: 1.2±0.1 g/cm3
Boiling Point: 755.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 410.7±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.26
ACD/KOC (pH 5.5): 1167.10
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.24
ACD/KOC (pH 7.4): 1166.88
Polar Surface Area: 113 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 367.0±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-016  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  47.49
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -19.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9889
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1210  (months      )
   Biowin4 (Primary Survey Model) :   3.5240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1059
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2993
 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):  1.23E-010 Pa (9.23E-013 mm Hg)
  Log Koa (Koawin est  ): 21.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  7.76E+008 
   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 = 134.4867 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.784E+004
      Log Koc:  4.251 

 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 = 0.618 (BCF = 4.146)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+018  hours   (1.312E+017 days)
    Half-Life from Model Lake : 3.434E+019  hours   (1.431E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       6.9e-009        1.91         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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