ChemSpider 2D Image | 8-(1,3-Benzodioxol-5-yl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one | C25H22N2O3

8-(1,3-Benzodioxol-5-yl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one

  • Molecular FormulaC25H22N2O3
  • Average mass398.454 Da
  • Monoisotopic mass398.163055 Da
  • ChemSpider ID2379292

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

8-(1,3-Benzodioxol-5-yl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-on [German] [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-yl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-yl)-11,11-diméthyl-8,10,11,12-tétrahydrobenzo[a][4,7]phénanthrolin-9(7H)-one [French] [ACD/IUPAC Name]
benzo[a][4,7]phenanthrolin-9(7H)-one, 8-(1,3-benzodioxol-5-yl)-8,10,11,12-tetrahydro-11,11-dimethyl-
Benzo[a]-4,7-phenanthrolin-9(7H)-one, 8-(1,3-benzodioxol-5-yl)-8,10,11,12-tetrahydro-11,11-dimethyl- [ACD/Index Name]
(8R)-8-(1,3-benzodioxol-5-yl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
330465-71-9 [RN]
8-(1,3-benzodioxol-5-yl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
8-(1,3-benzodioxol-5-yl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a]-4,7-phenanthrolin-9(7H)-one
8-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-11,11-dimethyl-7,8,10,11,12-pentahydropyridino[3,2-a]phenanthridin-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2617/0111281 [DBID]
AG-690/13701223 [DBID]
BAS 01117166 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 603.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.0±31.5 °C
    Index of Refraction: 1.705
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1211.58
    ACD/KOC (pH 5.5): 4922.10
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1901.16
    ACD/KOC (pH 7.4): 7723.57
    Polar Surface Area: 60 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 66.0±5.0 dyne/cm
    Molar Volume: 292.4±5.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  1.552
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5477
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9317  (months      )
   Biowin4 (Primary Survey Model) :   2.9693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3106
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8598
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  3.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.4543 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.798 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.364998 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.777 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.643E+004
      Log Koc:  4.216 

 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 = 2.280 (BCF = 190.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.95E+011  hours   (3.313E+010 days)
    Half-Life from Model Lake : 8.673E+012  hours   (3.614E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       9.51e-006       0.186        1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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