ChemSpider 2D Image | 3-({1,3-dibenzyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid | C24H22N4O4

3-({1,3-dibenzyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

  • Molecular FormulaC24H22N4O4
  • Average mass430.456 Da
  • Monoisotopic mass430.164093 Da
  • ChemSpider ID11877223

More details:

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

3-({1,3-dibenzyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
4-[(1,3-Dibenzyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(1,3-Dibenzyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
893725-89-8 [RN]
Acide 4-[(1,3-dibenzyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2,3-dihydro-2-oxo-1,3-bis(phenylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-oxo- [ACD/Index Name]
3-{N-[1,3-bisbenzyl-2-oxo-4-imidazolino[4,5-e]pyridin-5-yl]carbamoyl}propanoic acid
3-{N-[1,3-bisbenzyl-2-oxo-4-imidazolino[4,5-e]pyridin-5-yl]carbamoyl}propanoicacid
MFCD07364268
N-(1,3-Dibenzyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)-succinamic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 399.8±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 68.83
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 103 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 307.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-016  (Modified Grain method)
    Subcooled liquid VP: 4.68E-013 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):  0.9979
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -21.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9271
   Biowin2 (Non-Linear Model)     :   0.8994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2081
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4246
 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):  6.24E-011 Pa (4.68E-013 mm Hg)
  Log Koa (Koawin est  ): 24.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+004 
       Octanol/air (Koa) model:  2.13E+012 
   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 =  29.3112 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.379 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    :  2.287E+004
      Log Koc:  4.359 

 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: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.955E+019  hours   (2.481E+018 days)
    Half-Life from Model Lake : 6.496E+020  hours   (2.707E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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-010       8.76         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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