ChemSpider 2D Image | 1-(3,4-Dihydro-2(1H)-isoquinolinyl)-5-[4-(2-fluorophenyl)-1-piperazinyl]-1,5-pentanedione | C24H28FN3O2

1-(3,4-Dihydro-2(1H)-isoquinolinyl)-5-[4-(2-fluorophenyl)-1-piperazinyl]-1,5-pentanedione

  • Molecular FormulaC24H28FN3O2
  • Average mass409.496 Da
  • Monoisotopic mass409.216553 Da
  • ChemSpider ID3202416

More details:

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

1-(3,4-Dihydro-2(1H)-isochinolinyl)-5-[4-(2-fluorphenyl)-1-piperazinyl]-1,5-pentandion [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-5-[4-(2-fluorophényl)-1-pipérazinyl]-1,5-pentanedione [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinolinyl)-5-[4-(2-fluorophenyl)-1-piperazinyl]-1,5-pentanedione [ACD/IUPAC Name]
1,5-Pentanedione, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-5-[4-(2-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluoro-phenyl)-piperazin-1-yl]-pentane-1,5-dione
1-(3,4-dihydroisoquinolin-2(1H)-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
757200-76-3 [RN]

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

ZINC04682694 [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: 637.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.4±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.82
    ACD/KOC (pH 5.5): 1332.63
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.88
    ACD/KOC (pH 7.4): 1333.10
    Polar Surface Area: 44 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 334.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-009 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):  4.575
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0123
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1191
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7892
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2129 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.776E+005
      Log Koc:  5.249 

 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 = 1.794 (BCF = 62.3)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+011  hours   (1.435E+010 days)
    Half-Life from Model Lake : 3.757E+012  hours   (1.566E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       4.63e-006       1.96         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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