ChemSpider 2D Image | Phenyl(3-phenyl-4-isoquinolinyl)methanone | C22H15NO

Phenyl(3-phenyl-4-isoquinolinyl)methanone

  • Molecular FormulaC22H15NO
  • Average mass309.361 Da
  • Monoisotopic mass309.115356 Da
  • ChemSpider ID9487868

More details:






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

149081-58-3 [RN]
Methanone, phenyl(3-phenyl-4-isoquinolinyl)- [ACD/Index Name]
Phenyl(3-phenyl-4-isochinolinyl)methanon [German] [ACD/IUPAC Name]
Phényl(3-phényl-4-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
Phenyl(3-phenyl-4-isoquinolinyl)methanone [ACD/IUPAC Name]
PHENYL-(3-PHENYLISOQUINOLIN-4-YL)METHANONE
4-BENZOYL-3-PHENYLISOQUINOLINE
Methanone,phenyl(3-phenyl-4-isoquinolinyl)-
Phenyl(3-phenylisoquinolin-4-yl)methanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 272.6±34.2 °C
Index of Refraction: 1.665
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5205.39
ACD/KOC (pH 5.5): 15910.98
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5210.94
ACD/KOC (pH 7.4): 15927.93
Polar Surface Area: 30 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 260.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  0.5157
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8633
   Biowin2 (Non-Linear Model)     :   0.8533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5509
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0346 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.71E+005
      Log Koc:  5.673 

 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 = 2.357 (BCF = 227.4)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.392E+007  hours   (2.247E+006 days)
    Half-Life from Model Lake : 5.882E+008  hours   (2.451E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00157         23.3         1000       
   Water     7.85            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  20.4            8.1e+003     0          
     Persistence Time: 2.29e+003 hr




                    

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