ChemSpider 2D Image | GGTI-2418 | C23H31N5O4

GGTI-2418

  • Molecular FormulaC23H31N5O4
  • Average mass441.523 Da
  • Monoisotopic mass441.237610 Da
  • ChemSpider ID9714256

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

501010-06-6 [RN]
GGTI-2418
L-Leucine, N-[[(2S)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxo-2-(phenylmethyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
N-({(2S)-2-Benzyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxo-1-piperazinyl}carbonyl)-L-leucin [German] [ACD/IUPAC Name]
N-({(2S)-2-Benzyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxo-1-piperazinyl}carbonyl)-L-leucine [ACD/IUPAC Name]
N-({(2S)-2-Benzyl-4-[(5-méthyl-1H-imidazol-4-yl)méthyl]-3-oxo-1-pipérazinyl}carbonyl)-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-benzyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonylamino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-benzyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
(2S)-2-{[(2S)-2-benzyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-3-oxopiperazine-1-carbonyl]amino}-4-methylpentanoic acid
(S)-2-((S)-2-benzyl-4-((4-methyl-1H-imidazol-5-yl)methyl)-3-oxopiperazine-1-carboxamido)-4-methylpentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M67G28K74K [DBID]
UNII:M67G28K74K [DBID]
UNII-M67G28K74K [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 807.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 123.1±3.0 kJ/mol
    Flash Point: 442.2±34.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 118.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 347.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-018  (Modified Grain method)
    Subcooled liquid VP: 1.69E-014 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):  27.39
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  777.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -20.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0576
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3135
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0657
 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):  2.25E-012 Pa (1.69E-014 mm Hg)
  Log Koa (Koawin est  ): 22.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+006 
       Octanol/air (Koa) model:  9.68E+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 = 111.9677 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 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    :  4625
      Log Koc:  3.665 

 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: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+019  hours   (6.718E+017 days)
    Half-Life from Model Lake : 1.759E+020  hours   (7.329E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       9.88e-008       2.29         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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