ChemSpider 2D Image | 7-{4-[4-(Cyclohexylmethyl)-1-piperazinyl]-4-oxobutoxy}-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one | C25H33N5O3

7-{4-[4-(Cyclohexylmethyl)-1-piperazinyl]-4-oxobutoxy}-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one

  • Molecular FormulaC25H33N5O3
  • Average mass451.561 Da
  • Monoisotopic mass451.258331 Da
  • ChemSpider ID4589355

More details:

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

1-[4-(cyclohexylmethyl)piperazin-1-yl]-4-[(2-hydroxy-4H-imidazo[4,5-b]quinolin-7-yl)oxy]butan-1-one
2H-Imidazo[4,5-b]quinolin-2-one, 7-[4-[4-(cyclohexylmethyl)-1-piperazinyl]-4-oxobutoxy]-1,3-dihydro- [ACD/Index Name]
7-{4-[4-(Cyclohexylmethyl)-1-piperazinyl]-4-oxobutoxy}-1,3-dihydro-2H-imidazo[4,5-b]chinolin-2-on [German] [ACD/IUPAC Name]
7-{4-[4-(Cyclohexylméthyl)-1-pipérazinyl]-4-oxobutoxy}-1,3-dihydro-2H-imidazo[4,5-b]quinoléin-2-one [French] [ACD/IUPAC Name]
7-{4-[4-(Cyclohexylmethyl)-1-piperazinyl]-4-oxobutoxy}-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one [ACD/IUPAC Name]
134346-48-8 [RN]
7-(4-(4-Cyclohexylmethyl)-1-piperazinyl)-4-oxobutoxyl-1,3-dihydro-2H-imidazo(4,5-b)quinolin-2-one
7-[4-(4-Cyclohexylmethyl-piperazin-1-yl)-4-oxo-butoxy]-1,3-dihydro-imidazo[4,5-b]quinolin-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL432057/
Piperazine, 1-(cyclohexylmethyl)-4-(4-((2,3-dihydro-2-oxo-1H-imidazo(4,5-b)quinolin-7-yl)oxy)-1-oxobutyl)-

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

Bmy 43351 [DBID]
Bmy-43351 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 30.37
ACD/KOC (pH 5.5): 177.34
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 452.18
ACD/KOC (pH 7.4): 2640.64
Polar Surface Area: 87 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 366.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  4.239
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -22.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.3315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8319  (months      )
   Biowin4 (Primary Survey Model) :   3.1893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9471
 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):  1.11E-009 Pa (8.29E-012 mm Hg)
  Log Koa (Koawin est  ): 25.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+003 
       Octanol/air (Koa) model:  4E+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 = 181.4545 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 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    :  1.67E+005
      Log Koc:  5.223 

 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 = 1.581 (BCF = 38.09)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.092E+020  hours   (3.788E+019 days)
    Half-Life from Model Lake : 9.918E+021  hours   (4.133E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.47e-012       1.41         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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