ChemSpider 2D Image | 4,4-Bis(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone | C23H21NO

4,4-Bis(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone

  • Molecular FormulaC23H21NO
  • Average mass327.419 Da
  • Monoisotopic mass327.162323 Da
  • ChemSpider ID2161630

More details:

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

3(2H)-Isoquinolinone, 1,4-dihydro-4,4-bis(4-methylphenyl)- [ACD/Index Name]
4,4-Bis(4-methylphenyl)-1,4-dihydro-3(2H)-isochinolinon [German] [ACD/IUPAC Name]
4,4-Bis(4-méthylphényl)-1,4-dihydro-3(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
4,4-Bis(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone [ACD/IUPAC Name]
4,4-bis(4-methylphenyl)-1,4-dihydroisoquinolin-3(2H)-one
14847-66-6 [RN]
4,4-bis(4-methylphenyl)-1,2,4-trihydroisoquinolin-3-one
4,4-bis(4-methylphenyl)-1,2-dihydroisoquinolin-3-one
4,4-Di-p-tolyl-1,4-dihydro-2H-isoquinolin-3-one

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

A2428/0102826 [DBID]
BAS 03780669 [DBID]
BIM-0047112.P001 [DBID]
CBMicro_047094 [DBID]
ZINC04188897 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 316.9±15.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2632.25
    ACD/KOC (pH 5.5): 9769.34
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2632.25
    ACD/KOC (pH 7.4): 9769.34
    Polar Surface Area: 29 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 288.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.2263
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -9.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.6181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0596  (months      )
   Biowin4 (Primary Survey Model) :   3.2903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0581
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9621
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6271 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.355E+006
      Log Koc:  6.132 

 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 = 3.423 (BCF = 2648)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+008  hours   (7.65E+006 days)
    Half-Life from Model Lake : 2.003E+009  hours   (8.346E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00204         9.29         1000       
   Water     4.71            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  30              1.3e+004     0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


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