ChemSpider 2D Image | 3-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-isobutoxy-2-methylquinolin-4-ol | C27H33N3O4

3-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-isobutoxy-2-methylquinolin-4-ol

  • Molecular FormulaC27H33N3O4
  • Average mass463.569 Da
  • Monoisotopic mass463.247101 Da
  • ChemSpider ID1676639

More details:

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

3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6-isobutoxy-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]méthyl}-6-isobutoxy-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6-isobutoxy-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-isobutoxy-2-methylquinolin-4-ol
4(1H)-Quinolinone, 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-2-methyl-6-(2-methylpropoxy)- [ACD/Index Name]
4-quinolinol, 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-2-methyl-6-(2-methylpropoxy)-
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
3-{[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]methyl}-2-methyl-6-(2-methylpropoxy)quinolin-4-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.3±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 46.53
ACD/KOC (pH 5.5): 231.90
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 750.65
ACD/KOC (pH 7.4): 3741.00
Polar Surface Area: 63 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 383.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-010 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):  31.28
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  822.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -16.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6734
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5299  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4378
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7533
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 19.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  3.21E+006 
   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 = 536.8896 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.344 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.033749 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.615 Hrs
   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    :  1234
      Log Koc:  3.091 

 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 = 0.804 (BCF = 6.372)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.149E+014  hours   (2.562E+013 days)
    Half-Life from Model Lake : 6.708E+015  hours   (2.795E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       3.49e-008       0.369        1000       
   Water     6.59            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.61e+003 hr

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