ChemSpider 2D Image | 5-p-Tolyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one | C24H21NO

5-p-Tolyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

  • Molecular FormulaC24H21NO
  • Average mass339.430 Da
  • Monoisotopic mass339.162323 Da
  • ChemSpider ID2111440

More details:

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

5-(4-Methylphenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-on [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one [ACD/IUPAC Name]
5-(4-Méthylphényl)-2,3,5,6-tétrahydrobenzo[a]phénanthridin-4(1H)-one [French] [ACD/IUPAC Name]
5-p-Tolyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
Benzo[a]phenanthridin-4(1H)-one, 2,3,5,6-tetrahydro-5-(4-methylphenyl)- [ACD/Index Name]
247138-41-6 [RN]
5-(4-methylphenyl)-1,2,3,5,6-pentahydrobenzo[a]phenanthridin-4-one
5-(4-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
8-(4-methylphenyl)-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),11,13(18),14,16-hexaen-6-one

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

A0456/0021038 [DBID]
BAS 00432218 [DBID]
EU-0084080 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 196.8±30.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 105.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10180.89
    ACD/KOC (pH 5.5): 25722.47
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10184.94
    ACD/KOC (pH 7.4): 25732.70
    Polar Surface Area: 29 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 274.0±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.1195
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098935 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 :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -9.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4137
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.1589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4867
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.3720 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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): 0.983 (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 = 3.608 (BCF = 4058)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.861E+008  hours   (1.192E+007 days)
    Half-Life from Model Lake : 3.121E+009  hours   (1.301E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00064         0.238        1000       
   Water     3.86            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  39.9            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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