ChemSpider 2D Image | H14917M9YW | C23H30N4O4S

H14917M9YW

  • Molecular FormulaC23H30N4O4S
  • Average mass458.574 Da
  • Monoisotopic mass458.198761 Da
  • ChemSpider ID7979964

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

139133-26-9 [RN]
Ethyl N-methyl-N-({4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl}sulfonyl)-L-leucinate [ACD/IUPAC Name]
Ethyl-N-methyl-N-({4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl}sulfonyl)-L-leucinat [German] [ACD/IUPAC Name]
H14917M9YW
lexipafant
L-Leucine, N-methyl-N-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl]-, ethyl ester [ACD/Index Name]
N-Methyl-N-((α-(2-methyl-1H-imidazo(4,5-c)pyridin-1-yl)-p-tolyl)sulfonyl)-L-leucine, ethyl ester
N-Méthyl-N-({4-[(2-méthyl-1H-imidazo[4,5-c]pyridin-1-yl)méthyl]phényl}sulfonyl)-L-leucinate d'éthyle [French] [ACD/IUPAC Name]
N-Methyl-N-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl]-L-leucine ethyl ester
N-Methyl-N-[[a-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-p-tolyl]sulfonyl]-L-leucine ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7099 [DBID]
BB 882 [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: 639.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.5±34.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 149.98
    ACD/KOC (pH 5.5): 875.72
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 517.56
    ACD/KOC (pH 7.4): 3022.06
    Polar Surface Area: 103 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 367.7±7.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-011 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):  0.5975
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.807E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.7601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2660
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6372
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 15.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  723 
   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 = 110.0271 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 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    :  1.795E+005
      Log Koc:  5.254 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.314 (BCF = 206)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.857E+010  hours   (7.739E+008 days)
    Half-Life from Model Lake : 2.026E+011  hours   (8.443E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0226          2.33         1000       
   Water     12.5            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  2.38            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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