ChemSpider 2D Image | 8-p-Tolyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one | C23H20N2O

8-p-Tolyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID2160764

More details:

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

8-(4-Methylphenyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-on [German] [ACD/IUPAC Name]
8-(4-Methylphenyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one [ACD/IUPAC Name]
8-(4-Méthylphényl)-8,10,11,12-tétrahydrobenzo[a][4,7]phénanthrolin-9(7H)-one [French] [ACD/IUPAC Name]
8-p-Tolyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
benzo[a][4,7]phenanthrolin-9(7H)-one, 8,10,11,12-tetrahydro-8-(4-methylphenyl)-
Benzo[a]-4,7-phenanthrolin-9(7H)-one, 8,10,11,12-tetrahydro-8-(4-methylphenyl)- [ACD/Index Name]
299921-77-0 [RN]
8-(4-methylphenyl)-7,8,10,11,12-pentahydropyridino[3,2-a]phenanthridin-9-one
8-(4-methylphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
8-(4-methylphenyl)-8,10,11,12-tetrahydrobenzo[a]-4,7-phenanthrolin-9(7H)-one

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

A2229/0093852 [DBID]
BAS 01947759 [DBID]
ChemDiv1_026179 [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: 578.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.5±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1641.76
    ACD/KOC (pH 5.5): 6106.77
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2592.49
    ACD/KOC (pH 7.4): 9643.12
    Polar Surface Area: 42 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 266.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  0.8871
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4132
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2146  (months      )
   Biowin4 (Primary Survey Model) :   3.1575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1757
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3912
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 17.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  4.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.0860 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+006
      Log Koc:  6.015 

 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 = 2.818 (BCF = 657.6)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+011  hours   (9.13E+009 days)
    Half-Life from Model Lake :  2.39E+012  hours   (9.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       2e-006          0.251        1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.73            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement