ChemSpider 2D Image | Methyl (4S)-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucinate | C25H41NO7

Methyl (4S)-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucinate

  • Molecular FormulaC25H41NO7
  • Average mass467.595 Da
  • Monoisotopic mass467.288300 Da
  • ChemSpider ID17275406
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S)-4-[4-Méthoxy-3-(3-méthoxypropoxy)benzyl]-5-méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-norleucinate de méthyle [French] [ACD/IUPAC Name]
656241-21-3 [RN]
Benzenepentanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-, methyl ester, (αS,γS)- [ACD/Index Name]
Methyl (4S)-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucinate [ACD/IUPAC Name]
Methyl-(4S)-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucinat [German] [ACD/IUPAC Name]
(2S,4S)-methyl 2-((tert-butoxycarbonyl)amino)-4-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-methylhexanoate
(2S,4S)-methyl 2-((tert-butoxycarbonyl)amino)-4-(4-methoxy-3-(3-methoxypropoxy)benzyl)-5-methylhexanoate(WXC07249)
methyl (??S,??S)-??-{[(1,1-dimethylethoxy)carbonyl]amino}-4-methoxy-3-(3-methoxypropoxy)-??-(1-metylethyl)benzenepentanoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 562.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.2±30.1 °C
    Index of Refraction: 1.489
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3164.89
    ACD/KOC (pH 5.5): 11146.82
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3164.28
    ACD/KOC (pH 7.4): 11144.67
    Polar Surface Area: 92 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 441.2±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) =  5.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  467.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.57E-009  (Modified Grain method)
        Subcooled liquid VP: 1.77E-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):  0.0171
           log Kow used: 5.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.14948 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.08E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.004E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.65  (KowWin est)
      Log Kaw used:  -10.900  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.550
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5658
       Biowin2 (Non-Linear Model)     :   0.7988
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8474  (months      )
       Biowin4 (Primary Survey Model) :   3.5182  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0987
       Biowin6 (MITI Non-Linear Model):   0.0335
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6658
     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):  2.36E-005 Pa (1.77E-007 mm Hg)
      Log Koa (Koawin est  ): 16.550
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.127 
           Octanol/air (Koa) model:  8.71E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.821 
           Mackay model           :  0.91 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  81.7173 E-12 cm3/molecule-sec
          Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.571 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7183
          Log Koc:  3.856 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.854E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.845  years  
      Kb Half-Life at pH 7:     118.450  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.654 (BCF = 4505)
           log Kow used: 5.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.111E+009  hours   (1.713E+008 days)
        Half-Life from Model Lake : 4.484E+010  hours   (1.868E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.90  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.15  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       6.32e-006       3.14         1000       
       Water     3.46            1.44e+003    1000       
       Soil      57.4            2.88e+003    1000       
       Sediment  39.2            1.3e+004     0          
         Persistence Time: 4.58e+003 hr
    
    
    
    
                        

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