ChemSpider 2D Image | 3-Cinnamoyl-4-phenyl-2(1H)-quinolinone | C24H17NO2

3-Cinnamoyl-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC24H17NO2
  • Average mass351.397 Da
  • Monoisotopic mass351.125916 Da
  • ChemSpider ID2357592

More details:

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

2(1H)-Quinolinone, 3-(1-oxo-3-phenyl-2-propen-1-yl)-4-phenyl- [ACD/Index Name]
3-Cinnamoyl-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Cinnamoyl-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Cinnamoyl-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 205.4±30.3 °C
Index of Refraction: 1.674
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1313.93
ACD/KOC (pH 5.5): 5941.15
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1311.92
ACD/KOC (pH 7.4): 5932.07
Polar Surface Area: 46 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 282.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
    Subcooled liquid VP: 7.68E-010 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):  0.8416
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0534
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0385
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1704
 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):  1.02E-007 Pa (7.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  6.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9865 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.6465 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.667 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.249998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.048 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.697E+004
      Log Koc:  4.826 

 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 = 2.779 (BCF = 601.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.708E+012  hours   (1.545E+011 days)
    Half-Life from Model Lake : 4.045E+013  hours   (1.685E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       3.76e-006       0.797        1000       
   Water     9.95            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.81            8.1e+003     0          
     Persistence Time: 2e+003 hr

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