ChemSpider 2D Image | 7-[4-(Cyclohexylamino)butoxy]-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one | C20H26N4O2

7-[4-(Cyclohexylamino)butoxy]-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID4677995

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

2H-Imidazo[4,5-b]quinolin-2-one, 7-[4-(cyclohexylamino)butoxy]-1,3-dihydro- [ACD/Index Name]
7-[4-(Cyclohexylamino)butoxy]-1,3-dihydro-2H-imidazo[4,5-b]chinolin-2-on [German] [ACD/IUPAC Name]
7-[4-(Cyclohexylamino)butoxy]-1,3-dihydro-2H-imidazo[4,5-b]quinoléin-2-one [French] [ACD/IUPAC Name]
7-[4-(Cyclohexylamino)butoxy]-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one [ACD/IUPAC Name]
154512-24-0 [RN]
2H-Imidazo(4,5-b)quinolin-2-one, 7-(4-(cyclohexylamino)butoxy)-1,3-dihydro-
7-(4-(Cyclohexylamino)butoxy)-1,3-dihydro-2H-imidazo(4,5-b)quinolin-2-one
7-(4-(CYCLOHEXYLAMINO)BUTOXY)-1,3-DIHYDRO-2H-IMIDAZO[4,5-B]QUINOLIN-2-ONE
7-[4-(CYCLOHEXYLAMINO)BUTOXY]-1H,2H,3H-IMIDAZO[4,5-B]QUINOLIN-2-ONE
7-[4-(CYCLOHEXYLAMINO)BUTOXY]-1H,3H-IMIDAZO[4,5-B]QUINOLIN-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bmy 21190 [DBID]
Bmy-21190 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.6±25.9 °C
Index of Refraction: 1.634
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.58
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.52
Polar Surface Area: 75 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 284.6±5.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-011  (Modified Grain method)
    Subcooled liquid VP: 7.11E-009 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):  4.055
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -16.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8641
   Biowin2 (Non-Linear Model)     :   0.7891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2248
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3530
 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):  9.48E-007 Pa (7.11E-009 mm Hg)
  Log Koa (Koawin est  ): 19.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  2.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1750 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8356
      Log Koc:  3.922 

 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 = 2.141 (BCF = 138.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.613E+014  hours   (3.172E+013 days)
    Half-Life from Model Lake : 8.305E+015  hours   (3.46E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.97e-009       1.73         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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