ChemSpider 2D Image | Methyl N-{4-[(1H-imidazol-5-ylmethyl)amino]-2-(1-naphthyl)benzoyl}-L-leucinate | C28H30N4O3

Methyl N-{4-[(1H-imidazol-5-ylmethyl)amino]-2-(1-naphthyl)benzoyl}-L-leucinate

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID8066558
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Leucine, N-[4-[(1H-imidazol-5-ylmethyl)amino]-2-(1-naphthalenyl)benzoyl]-, methyl ester [ACD/Index Name]
methyl N-{4-[(1H-imidazol-4-ylmethyl)amino]-2-(naphthalen-1-yl)benzoyl}-L-leucinate
Methyl N-{4-[(1H-imidazol-5-ylmethyl)amino]-2-(1-naphthyl)benzoyl}-L-leucinate [ACD/IUPAC Name]
Methyl-N-{4-[(1H-imidazol-5-ylmethyl)amino]-2-(1-naphthyl)benzoyl}-L-leucinat [German] [ACD/IUPAC Name]
N-{4-[(1H-Imidazol-5-ylméthyl)amino]-2-(1-naphtyl)benzoyl}-L-leucinate de méthyle [French] [ACD/IUPAC Name]
(S)-2-{4-[(1H-Imidazol-4-ylmethyl)-amino]-2-naphthalen-1-yl-benzoylamino}-4-methyl-pentanoic acid methyl ester
191102-87-1 [RN]
CHEMBL27518
GGTI-2147
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 710.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 383.5±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 55.58
ACD/KOC (pH 5.5): 266.80
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 857.17
ACD/KOC (pH 7.4): 4114.33
Polar Surface Area: 96 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 384.2±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-018  (Modified Grain method)
    Subcooled liquid VP: 7.24E-015 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):  0.1287
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -17.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.4948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3829
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5347
 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):  9.65E-013 Pa (7.24E-015 mm Hg)
  Log Koa (Koawin est  ): 21.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+006 
       Octanol/air (Koa) model:  1.04E+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 = 216.1048 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  1.381E+005
      Log Koc:  5.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.846 (BCF = 702.1)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.405E+015  hours   (2.252E+014 days)
    Half-Life from Model Lake : 5.896E+016  hours   (2.457E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00034         1.19         1000       
   Water     7.46            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.5             1.3e+004     0          
     Persistence Time: 3.13e+003 hr




                    

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