ChemSpider 2D Image | 1-{1-[(4-Fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}-2,2-dimethyl-1-propanone | C23H28FNO4

1-{1-[(4-Fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}-2,2-dimethyl-1-propanone

  • Molecular FormulaC23H28FNO4
  • Average mass401.471 Da
  • Monoisotopic mass401.200226 Da
  • ChemSpider ID4233818

More details:

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

1-{1-[(4-Fluorophénoxy)méthyl]-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl}-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-{1-[(4-Fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-{1-[(4-Fluorphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl}-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-[1-[(4-fluorophenoxy)methyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]-2,2-dimethyl- [ACD/Index Name]
1-(1-((4-fluorophenoxy)methyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2,2-dimethylpropan-1-one
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
1-{1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2,2-dimethylpropan-1-one
486425-83-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 545.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.8±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1086.28
    ACD/KOC (pH 5.5): 5184.73
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1086.28
    ACD/KOC (pH 7.4): 5184.73
    Polar Surface Area: 48 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 349.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.91E-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):  0.4103
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2230
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3895  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3701
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6851
 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):  1.32E-005 Pa (9.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8357 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.83E+005
      Log Koc:  5.583 

 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 = 2.784 (BCF = 607.7)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+010  hours   (4.214E+008 days)
    Half-Life from Model Lake : 1.103E+011  hours   (4.597E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.38e-006       2.11         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

    Click to predict properties on the Chemicalize site


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