ChemSpider 2D Image | 8-(2,4-Dimethoxyphenyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one | C24H22N2O3

8-(2,4-Dimethoxyphenyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID2160597

More details:

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

8-(2,4-Dimethoxyphenyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-on [German] [ACD/IUPAC Name]
8-(2,4-Dimethoxyphenyl)-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one [ACD/IUPAC Name]
8-(2,4-Diméthoxyphényl)-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-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro-
Benzo[a]-4,7-phenanthrolin-9(7H)-one, 8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro- [ACD/Index Name]
8-(2,4-dimethoxyphenyl)-7,8,10,11,12-pentahydropyridino[3,2-a]phenanthridin-9-one
8-(2,4-DIMETHOXYPHENYL)-8,10,11,12-TETRAHYDRO-7H-BENZO[A][4,7]PHENANTHROLIN-9-ONE
8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydrobenzo[a]-4,7-phenanthrolin-9(7H)-one

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

A2228/0093845 [DBID]
AG-205/13629036 [DBID]
BAS 01947768 [DBID]
ChemDiv1_028093 [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: 614.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 519.37
ACD/KOC (pH 5.5): 2700.30
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 798.41
ACD/KOC (pH 7.4): 4151.11
Polar Surface Area: 60 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 294.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.9935
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5264 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 :   1.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.724E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -15.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6005
   Biowin2 (Non-Linear Model)     :   0.4152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0715  (months      )
   Biowin4 (Primary Survey Model) :   3.3138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0289
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7271
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 19.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  5.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 390.4837 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.722 Min
   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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.307E+005
      Log Koc:  5.519 

 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 = 2.521 (BCF = 332)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.378E+013  hours   (3.074E+012 days)
    Half-Life from Model Lake : 8.049E+014  hours   (3.354E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       5.88e-008       0.211        1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.82            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement