ChemSpider 2D Image | 5-(4-Fluorophenyl)-2-{[(1,2,3,4-tetrahydro-1-isoquinolinylmethyl)amino]methylene}-1,3-cyclohexanedione | C23H23FN2O2

5-(4-Fluorophenyl)-2-{[(1,2,3,4-tetrahydro-1-isoquinolinylmethyl)amino]methylene}-1,3-cyclohexanedione

  • Molecular FormulaC23H23FN2O2
  • Average mass378.439 Da
  • Monoisotopic mass378.174347 Da
  • ChemSpider ID4235861

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 5-(4-fluorophenyl)-2-[[[(1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]amino]methylene]- [ACD/Index Name]
5-(4-Fluorophényl)-2-{[(1,2,3,4-tétrahydro-1-isoquinoléinylméthyl)amino]méthylène}-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-(4-Fluorophenyl)-2-{[(1,2,3,4-tetrahydro-1-isoquinolinylmethyl)amino]methylene}-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(4-Fluorophenyl)-2-{[(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)amino]methylene}cyclohexane-1,3-dione
5-(4-Fluorphenyl)-2-{[(1,2,3,4-tetrahydro-1-isochinolinylmethyl)amino]methylen}-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-(4-fluorophenyl)-2-((((1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)amino)methylene)cyclohexane-1,3-dione
5-(4-Fluoro-phenyl)-2-{[(1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-amino]-methylene}-cyclohexane-1,3-dione
5-(4-fluorophenyl)-2-{[(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)amino]methylidene}cyclohexane-1,3-dione
5-(4-fluorophenyl)-2-{[(1,2,3,4-tetrahydroisoquinolylmethyl)amino]methylene}cyclohexane-1,3-dione
516456-67-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3292/0140035 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.2±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.43
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 3.49
    ACD/KOC (pH 7.4): 28.37
    Polar Surface Area: 58 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 302.2±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-011  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  353.9
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -15.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1880
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   3.2202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0110
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9342
 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):  9.63E-007 Pa (7.22E-009 mm Hg)
  Log Koa (Koawin est  ): 18.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  4.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.0007 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.414E+004
      Log Koc:  4.870 

 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 = 1.174 (BCF = 14.91)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.36E+014  hours   (1.4E+013 days)
    Half-Life from Model Lake : 3.665E+015  hours   (1.527E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       3.64e-009       1.1          1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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