ChemSpider 2D Image | 2-(2-Fluorobenzyl)-5-[(4-methylbenzyl)oxy]-3,4-dihydro-1(2H)-isoquinolinone | C24H22FNO2

2-(2-Fluorobenzyl)-5-[(4-methylbenzyl)oxy]-3,4-dihydro-1(2H)-isoquinolinone

  • Molecular FormulaC24H22FNO2
  • Average mass375.435 Da
  • Monoisotopic mass375.163452 Da
  • ChemSpider ID1611149

More details:

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

1(2H)-Isoquinolinone, 2-[(2-fluorophenyl)methyl]-3,4-dihydro-5-[(4-methylphenyl)methoxy]- [ACD/Index Name]
2-(2-Fluorbenzyl)-5-[(4-methylbenzyl)oxy]-3,4-dihydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
2-(2-Fluorobenzyl)-5-[(4-méthylbenzyl)oxy]-3,4-dihydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
2-(2-Fluorobenzyl)-5-[(4-methylbenzyl)oxy]-3,4-dihydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
2-(2-fluorobenzyl)-5-((4-methylbenzyl)oxy)-3,4-dihydroisoquinolin-1(2H)-one
2-[(2-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-one
2-[(2-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
850906-90-0 [RN]

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

ZINC02716483 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2931.81
    ACD/KOC (pH 5.5): 10552.90
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2931.81
    ACD/KOC (pH 7.4): 10552.90
    Polar Surface Area: 30 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 307.3±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.1045
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.673E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2102
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7005  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0811
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2318
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 15.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7418 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.899E+005
      Log Koc:  5.771 

 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 = 3.464 (BCF = 2909)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.397E+008  hours   (1.832E+007 days)
    Half-Life from Model Lake : 4.797E+009  hours   (1.999E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.000302        5.06         1000       
   Water     2.15            4.32e+003    1000       
   Soil      73              8.64e+003    1000       
   Sediment  24.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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