ChemSpider 2D Image | (1-Methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(3-pyridinylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone | C23H24N4O3

(1-Methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(3-pyridinylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone

  • Molecular FormulaC23H24N4O3
  • Average mass404.462 Da
  • Monoisotopic mass404.184845 Da
  • ChemSpider ID393760

More details:

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

(1-Methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(3-pyridinylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanon [German] [ACD/IUPAC Name]
(1-Methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(3-pyridinylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone [ACD/IUPAC Name]
(1-Méthyl-1H-imidazol-2-yl)(3-méthyl-4-{3-[(3-pyridinylméthyl)amino]propoxy}-1-benzofuran-2-yl)méthanone [French] [ACD/IUPAC Name]
(1-Methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(pyridin-3-ylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone
(1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE
Methanone, (1-methyl-1H-imidazol-2-yl)[3-methyl-4-[3-[(3-pyridinylmethyl)amino]propoxy]-2-benzofuranyl]- [ACD/Index Name]
(3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)(pyridin-3-ylmethyl)amine
(3-{[3-methyl-2-(1-methylimidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)(pyridin-3-ylmethyl)amine
[3-({3-methyl-2-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-benzofuran-4-yl}oxy)propyl](pyridin-3-ylmethyl)amine
CHEMBL355497

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

AIDS162614 [DBID]
AIDS-162614 [DBID]
PH7 [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: 635.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.3±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 32.57
Polar Surface Area: 82 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 322.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  2252
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -15.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7477
   Biowin2 (Non-Linear Model)     :   0.2910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9602  (months      )
   Biowin4 (Primary Survey Model) :   3.2751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2010
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 18.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  5.26E+005 
   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 = 255.1599 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 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    :  2.031E+005
      Log Koc:  5.308 

 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 = 0.636 (BCF = 4.329)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+014  hours   (6.355E+012 days)
    Half-Life from Model Lake : 1.664E+015  hours   (6.933E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.49e-007       1.01         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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