ChemSpider 2D Image | [2-(1,3-Benzodioxol-5-yl)-4-quinolinyl](6-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone | C27H22N2O3

[2-(1,3-Benzodioxol-5-yl)-4-quinolinyl](6-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID1660206

More details:

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

[2-(1,3-Benzodioxol-5-yl)-4-chinolinyl](6-methyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)-4-quinoléinyl](6-méthyl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)-4-quinolinyl](6-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(1,3-benzodioxol-5-yl)-4-quinolinyl](3,4-dihydro-6-methyl-1(2H)-quinolinyl)- [ACD/Index Name]
(2-Benzo[1,3]dioxol-5-yl-quinolin-4-yl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl](6-methyl-3,4-dihydroquinolin-1(2H)-yl)methanone
2-(1,3-benzodioxol-5-yl)-4-[(6-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]quinoline
2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(4-quinolyl) 6-methyl(1,2,3,4-tetrahydroquinolyl) ketone
MFCD05999343

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

ZINC02867577 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.7±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2449.47
ACD/KOC (pH 5.5): 9277.52
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2450.67
ACD/KOC (pH 7.4): 9282.06
Polar Surface Area: 52 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 324.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.2664
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.491E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1712
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.2871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0839
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  1.74E+004 
   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 = 306.4876 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.127 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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    :  1.283E+004
      Log Koc:  4.108 

 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 = 2.835 (BCF = 683.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.981E+010  hours   (3.742E+009 days)
    Half-Life from Model Lake : 9.797E+011  hours   (4.082E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000725        0.586        1000       
   Water     7.66            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.31            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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