ChemSpider 2D Image | 1-{4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidinyl}-3,3-diphenyl-1-propanone | C28H30N4O

1-{4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidinyl}-3,3-diphenyl-1-propanone

  • Molecular FormulaC28H30N4O
  • Average mass438.564 Da
  • Monoisotopic mass438.241974 Da
  • ChemSpider ID8043480

More details:






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

1-{4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidinyl}-3,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidinyl}-3,3-diphenyl-1-propanone [ACD/IUPAC Name]
1-{4-[(2-Méthyl-1H-imidazo[4,5-c]pyridin-1-yl)méthyl]-1-pipéridinyl}-3,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1-{4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl}-3,3-diphenylpropan-1-one
1-Propanone, 1-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidinyl]-3,3-diphenyl- [ACD/Index Name]
1-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidin-1-yl]-3,3-diphenyl-propan-1-one
1-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidin-1-yl]-3,3-diphenyl-propan-1-one(UR12670)
UR-12670

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.5±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 133.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 179.96
ACD/KOC (pH 5.5): 639.09
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2533.75
ACD/KOC (pH 7.4): 8998.21
Polar Surface Area: 51 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 367.8±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 7.96E-012 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):  0.08051
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.605E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -14.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1144
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0701  (months      )
   Biowin4 (Primary Survey Model) :   3.2931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1373
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3778
 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):  1.06E-009 Pa (7.96E-012 mm Hg)
  Log Koa (Koawin est  ): 19.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  7.36E+006 
   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 = 143.8023 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 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    :  1.605E+007
      Log Koc:  7.205 

 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 = 3.213 (BCF = 1631)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+013  hours   (5.213E+011 days)
    Half-Life from Model Lake : 1.365E+014  hours   (5.687E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       8.09e-005       1.79         1000       
   Water     5.84            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr




                    

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