ChemSpider 2D Image | 3-[(4-ethylpiperazin-1-yl)methyl]-2-methylquinolin-4-ol | C17H23N3O

3-[(4-ethylpiperazin-1-yl)methyl]-2-methylquinolin-4-ol

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID587993

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

3-[(4-Ethyl-1-piperazinyl)methyl]-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(4-Éthyl-1-pipérazinyl)méthyl]-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(4-Ethyl-1-piperazinyl)methyl]-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(4-ethylpiperazin-1-yl)methyl]-2-methylquinolin-4-ol
4(1H)-Quinolinone, 3-[(4-ethyl-1-piperazinyl)methyl]-2-methyl- [ACD/Index Name]
4-quinolinol, 3-[(4-ethyl-1-piperazinyl)methyl]-2-methyl-
3-(4-Ethyl-piperazin-1-ylmethyl)-2-methyl-quinolin-4-ol
3-[(4-ethyl-1-piperazinyl)methyl]-2-methyl-4-quinolinol
3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one
3-[(4-ethylpiperazinyl)methyl]-2-methylquinolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02168752 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 416.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.6±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.29
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 10.14
    ACD/KOC (pH 7.4): 117.16
    Polar Surface Area: 36 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 257.8±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.9E-006 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):  5695
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64874 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 :   1.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.367E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -13.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0258
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9015  (months      )
   Biowin4 (Primary Survey Model) :   2.7294  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1351
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9523
 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):  0.000387 Pa (2.9E-006 mm Hg)
  Log Koa (Koawin est  ): 14.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00776 
       Octanol/air (Koa) model:  214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.3984 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   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): 0.301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = -0.254 (BCF = 0.5572)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.55E+011  hours   (3.146E+010 days)
    Half-Life from Model Lake : 8.237E+012  hours   (3.432E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.52e-008       0.794        1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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