ChemSpider 2D Image | N-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}-L-leucine | C16H24N2O4

N-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}-L-leucine

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID1390497
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Leucine, N-[[[2-(4-methoxyphenyl)ethyl]amino]carbonyl]- [ACD/Index Name]
N-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}-L-leucin [German] [ACD/IUPAC Name]
N-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}-L-leucine [ACD/IUPAC Name]
N-{[2-(4-Méthoxyphényl)éthyl]carbamoyl}-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-({[2-(4-METHOXYPHENYL)ETHYL]CARBAMOYL}AMINO)-4-METHYLPENTANOIC ACID
(S)-2-(3-(4-methoxyphenethyl)ureido)-4-methylpentanoic acid
956752-50-4 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 546.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.5±27.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.40
    ACD/LogD (pH 7.4): -1.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 271.9±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) =  3.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  467.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.72E-009  (Modified Grain method)
        Subcooled liquid VP: 1.78E-007 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):  22.51
           log Kow used: 3.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  538.42 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
           Ureas(substituted)-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.14E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.903E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.15  (KowWin est)
      Log Kaw used:  -12.677  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.827
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8600
       Biowin2 (Non-Linear Model)     :   0.8907
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7493  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7970  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1470
       Biowin6 (MITI Non-Linear Model):   0.0549
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1789
     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):  2.37E-005 Pa (1.78E-007 mm Hg)
      Log Koa (Koawin est  ): 15.827
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.126 
           Octanol/air (Koa) model:  1.65E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.82 
           Mackay model           :  0.91 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.8787 E-12 cm3/molecule-sec
          Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.738 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  396.2
          Log Koc:  2.598 
    
     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: 3.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:     2E+011  hours   (8.335E+009 days)
        Half-Life from Model Lake : 2.182E+012  hours   (9.092E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.19  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.05  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       2.92e-007       5.48         1000       
       Water     12.3            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  0.395           8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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