ChemSpider 2D Image | 6-Butyl-2-methyl-3-[(4-phenylpiperazin-1-yl)methyl]quinolin-4-ol | C25H31N3O

6-Butyl-2-methyl-3-[(4-phenylpiperazin-1-yl)methyl]quinolin-4-ol

  • Molecular FormulaC25H31N3O
  • Average mass389.533 Da
  • Monoisotopic mass389.246704 Da
  • ChemSpider ID1315734

More details:

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

4(1H)-Quinolinone, 6-butyl-2-methyl-3-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
4-quinolinol, 6-butyl-2-methyl-3-[(4-phenyl-1-piperazinyl)methyl]-
6-Butyl-2-methyl-3-[(4-phenyl-1-piperazinyl)methyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Butyl-2-méthyl-3-[(4-phényl-1-pipérazinyl)méthyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Butyl-2-methyl-3-[(4-phenyl-1-piperazinyl)methyl]-4(1H)-quinolinone [ACD/IUPAC Name]
6-Butyl-2-methyl-3-[(4-phenylpiperazin-1-yl)methyl]quinolin-4-ol
6-butyl-2-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-4-one
6-butyl-2-methyl-3-[(4-phenylpiperazinyl)methyl]quinolin-4-ol
785850-57-9 [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: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 1628.32
ACD/KOC (pH 5.5): 4049.42
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10047.40
ACD/KOC (pH 7.4): 24986.56
Polar Surface Area: 36 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 350.3±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  1.013
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92147 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 :   5.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -12.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2158
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9168  (months      )
   Biowin4 (Primary Survey Model) :   2.7845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4183
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5293
 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):  7.95E-007 Pa (5.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  2.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.4673 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.753 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.39E+005
      Log Koc:  5.378 

 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 = 2.565 (BCF = 367.6)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+011  hours   (8.079E+009 days)
    Half-Life from Model Lake : 2.115E+012  hours   (8.813E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       4.52e-006       0.63         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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