ChemSpider 2D Image | 1-[(2R)-1-Hydroxy-4-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}-2-butanyl]-1H-imidazole-4-carboxamide | C25H27N5O3

1-[(2R)-1-Hydroxy-4-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}-2-butanyl]-1H-imidazole-4-carboxamide

  • Molecular FormulaC25H27N5O3
  • Average mass445.514 Da
  • Monoisotopic mass445.211395 Da
  • ChemSpider ID395565

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
1-[(2R)-1-Hydroxy-4-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}-2-butanyl]-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1-[(2R)-1-Hydroxy-4-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}-2-butanyl]-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-[(2R)-1-Hydroxy-4-{6-[(3-phénylpropanoyl)amino]-1H-indol-1-yl}-2-butanyl]-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 1-[(1R)-1-(hydroxymethyl)-3-[6-[(1-oxo-3-phenylpropyl)amino]-1H-indol-1-yl]propyl]- [ACD/Index Name]
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
FR4

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

Density: 1.3±0.1 g/cm3
Boiling Point: 852.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 469.5±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.71
ACD/KOC (pH 5.5): 292.16
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.13
ACD/KOC (pH 7.4): 298.45
Polar Surface Area: 115 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 340.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  778.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-023  (Modified Grain method)
    Subcooled liquid VP: 2.55E-019 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):  4.326
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.348E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -20.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2972
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2133  (months      )
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0090
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2776
 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):  3.4E-017 Pa (2.55E-019 mm Hg)
  Log Koa (Koawin est  ): 23.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+010 
       Octanol/air (Koa) model:  4.26E+010 
   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 = 253.8243 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  4.475E+004
      Log Koc:  4.651 

 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 = 0.963 (BCF = 9.183)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.765E+018  hours   (3.652E+017 days)
    Half-Life from Model Lake : 9.561E+019  hours   (3.984E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.00601         1.01         1000       
   Water     11.8            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.295           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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