ChemSpider 2D Image | 3-[(4-Ethylpiperazin-1-yl)methyl]-2-methyl-6-propoxyquinolin-4-ol | C20H29N3O2

3-[(4-Ethylpiperazin-1-yl)methyl]-2-methyl-6-propoxyquinolin-4-ol

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID1279396

More details:

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

3-[(4-Ethyl-1-piperazinyl)methyl]-2-methyl-6-propoxy-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(4-Éthyl-1-pipérazinyl)méthyl]-2-méthyl-6-propoxy-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(4-Ethyl-1-piperazinyl)methyl]-2-methyl-6-propoxy-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(4-Ethylpiperazin-1-yl)methyl]-2-methyl-6-propoxyquinolin-4-ol
4(1H)-Quinolinone, 3-[(4-ethyl-1-piperazinyl)methyl]-2-methyl-6-propoxy- [ACD/Index Name]
4-quinolinol, 3-[(4-ethyl-1-piperazinyl)methyl]-2-methyl-6-propoxy-
3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-6-propoxy-1H-quinolin-4-one
3-[(4-ethylpiperazinyl)methyl]-2-methyl-6-propoxyquinolin-4-ol
773153-07-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 7.74
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 51.38
ACD/KOC (pH 7.4): 391.94
Polar Surface Area: 45 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 314.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-007 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):  320.1
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3098.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -14.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0785
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7227  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0216
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7064
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 16.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.5931 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.666 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3384
      Log Koc:  3.529 

 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 = 0.565 (BCF = 3.669)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.978E+012  hours   (3.324E+011 days)
    Half-Life from Model Lake : 8.704E+013  hours   (3.627E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       2.25e-009       0.781        1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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