ChemSpider 2D Image | [4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl][6,8-dimethyl-2-(2-pyridinyl)-4-quinolinyl]methanone | C29H28N4O3

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl][6,8-dimethyl-2-(2-pyridinyl)-4-quinolinyl]methanone

  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID1660228

More details:

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

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl][6,8-dimethyl-2-(2-pyridinyl)-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl][6,8-diméthyl-2-(2-pyridinyl)-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl][6,8-dimethyl-2-(2-pyridinyl)-4-quinolinyl]methanone [ACD/IUPAC Name]
Methanone, [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl][6,8-dimethyl-2-(2-pyridinyl)-4-quinolinyl]- [ACD/Index Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl][6,8-dimethyl-2-(pyridin-2-yl)quinolin-4-yl]methanone
4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-6,8-dimethyl-2-(2-pyridinyl)quinoline
MFCD05999355

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.3±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 75.75
ACD/KOC (pH 5.5): 499.44
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 333.41
ACD/KOC (pH 7.4): 2198.29
Polar Surface Area: 68 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 373.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-015  (Modified Grain method)
    Subcooled liquid VP: 1.7E-012 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):  6.747
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -19.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2163
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4470  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3992
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8863
 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):  2.27E-010 Pa (1.7E-012 mm Hg)
  Log Koa (Koawin est  ): 22.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  2.73E+009 
   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 = 420.8002 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.301 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  2.436E+005
      Log Koc:  5.387 

 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 = 1.239 (BCF = 17.32)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+018  hours   (7.336E+016 days)
    Half-Life from Model Lake : 1.921E+019  hours   (8.003E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.29e-009       0.503        1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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