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Search term: MF = 'C_{25}H_{24}N_{2}O_{2}'

ChemSpider 2D Image | 8-(4-Methoxyphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one | C25H24N2O2

8-(4-Methoxyphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID542182

More details:






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

8-(4-Methoxyphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-on [German] [ACD/IUPAC Name]
8-(4-Methoxyphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one [ACD/IUPAC Name]
8-(4-Méthoxyphényl)-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, 8,10,11,12-tetrahydro-8-(4-methoxyphenyl)-11,11-dimethyl-
Benzo[a]-4,7-phenanthrolin-9(7H)-one, 8,10,11,12-tetrahydro-8-(4-methoxyphenyl)-11,11-dimethyl- [ACD/Index Name]
8-(4-methoxyphenyl)-11,11-dimethyl-7,8,10,11,12-pentahydropyridino[3,2-a]phenanthridin-9-one
8-(4-Methoxy-phenyl)-11,11-dimethyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
8-(4-methoxyphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a]-4,7-phenanthrolin-9(7H)-one

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

A2426/0102772 [DBID]
BAS 02876019 [DBID]
ChemDiv1_022986 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2421.30
ACD/KOC (pH 5.5): 8065.81
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3821.74
ACD/KOC (pH 7.4): 12730.95
Polar Surface Area: 51 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 305.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.216
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41665 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 :   4.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.427E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -13.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2856
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9218  (months      )
   Biowin4 (Primary Survey Model) :   3.0861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1039
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2944
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  1.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3857 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+006
      Log Koc:  6.034 

 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 = 3.130 (BCF = 1348)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+012  hours   (1.026E+011 days)
    Half-Life from Model Lake : 2.688E+013  hours   (1.12E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       8.19e-007       0.247        1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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