ChemSpider 2D Image | 1-(L-Methionyl)-N-{(2R)-1-[(2-methoxybenzyl)amino]-3-methyl-1-oxo-2-butanyl}-4-piperidinecarboxamide | C24H38N4O4S

1-(L-Methionyl)-N-{(2R)-1-[(2-methoxybenzyl)amino]-3-methyl-1-oxo-2-butanyl}-4-piperidinecarboxamide

  • Molecular FormulaC24H38N4O4S
  • Average mass478.648 Da
  • Monoisotopic mass478.261383 Da
  • ChemSpider ID17466382

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(L-Methionyl)-N-{(2R)-1-[(2-methoxybenzyl)amino]-3-methyl-1-oxo-2-butanyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(L-Methionyl)-N-{(2R)-1-[(2-methoxybenzyl)amino]-3-methyl-1-oxo-2-butanyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(L-Méthionyl)-N-{(2R)-1-[(2-méthoxybenzyl)amino]-3-méthyl-1-oxo-2-butanyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(2S)-2-amino-4-(methylthio)-1-oxobutyl]-N-[(1R)-1-[[[(2-methoxyphenyl)methyl]amino]carbonyl]-2-methylpropyl]- [ACD/Index Name]
(2R)-2-({1-[(2S)-2-AMINO-4-(METHYLSULFANYL)BUTANOYL]PIPERIDIN-4-YL}FORMAMIDO)-N-[(2-METHOXYPHENYL)METHYL]-3-METHYLBUTANAMIDE
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
1173678-43-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 755.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.0±3.0 kJ/mol
    Flash Point: 410.5±32.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 131.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.34
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 3.22
    ACD/KOC (pH 7.4): 60.81
    Polar Surface Area: 139 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 410.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-017  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  52.94
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -20.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4359
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9451  (months      )
   Biowin4 (Primary Survey Model) :   3.8938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0865
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1058
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 21.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  2.15E+009 
   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 = 146.5240 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 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    :  1.336E+006
      Log Koc:  6.126 

 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 = 0.443 (BCF = 2.773)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+019  hours   (6.331E+017 days)
    Half-Life from Model Lake : 1.658E+020  hours   (6.907E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.16e-008       1.75         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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