Found 45 results

Search term: MF = 'C_{28}H_{19}NO_{2}'
ChemSpider 2D Image | 8-(4-Ethoxyphenyl)-9H-benzo[f]indeno[2,1-c]quinolin-9-one | C28H19NO2

8-(4-Ethoxyphenyl)-9H-benzo[f]indeno[2,1-c]quinolin-9-one

  • Molecular FormulaC28H19NO2
  • Average mass401.456 Da
  • Monoisotopic mass401.141571 Da
  • ChemSpider ID3261030

More details:

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

8-(4-Ethoxyphenyl)-9H-benzo[f]indeno[2,1-c]chinolin-9-on [German] [ACD/IUPAC Name]
8-(4-Éthoxyphényl)-9H-benzo[f]indéno[2,1-c]quinoléin-9-one [French] [ACD/IUPAC Name]
8-(4-Ethoxyphenyl)-9H-benzo[f]indeno[2,1-c]quinolin-9-one [ACD/IUPAC Name]
9H-Benz[f]indeno[2,1-c]quinolin-9-one, 8-(4-ethoxyphenyl)- [ACD/Index Name]
12-(4-ethoxyphenyl)benzo[f]indeno[2,3-c]quinolin-11-one
8-(4-Ethoxy-phenyl)-7-aza-indeno[2,1-c]phenanthren-9-one

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

A2402/0101767 [DBID]
ZINC02479630 [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: 652.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.6±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45560.54
ACD/KOC (pH 5.5): 75149.65
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45660.25
ACD/KOC (pH 7.4): 75314.11
Polar Surface Area: 39 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 312.1±3.0 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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.37E-011 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):  0.0001613
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -11.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.2897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2314  (months      )
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7674
 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):  4.49E-009 Pa (3.37E-011 mm Hg)
  Log Koa (Koawin est  ): 18.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  668 
       Octanol/air (Koa) model:  1.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5475 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.009E+006
      Log Koc:  6.846 

 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 = 3.679 (BCF = 4777)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+010  hours   (9.603E+008 days)
    Half-Life from Model Lake : 2.514E+011  hours   (1.048E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00495         8.14         1000       
   Water     1.26            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 6.03e+003 hr

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