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Search term: MF = 'C_{17}H_{16}FNO_{2}'
ChemSpider 2D Image | 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-fluorophenoxy)ethanone | C17H16FNO2

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-fluorophenoxy)ethanone

  • Molecular FormulaC17H16FNO2
  • Average mass285.313 Da
  • Monoisotopic mass285.116516 Da
  • ChemSpider ID662121

More details:

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-fluorophenoxy)ethanone
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-(2-fluoro-phenoxy)-ethanone
1-(3,4-Dihydro-2(1H)-isochinolinyl)-2-(2-fluorphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-(2-fluorophénoxy)éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(2-fluorophenoxy)ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-2-(2-fluorophenoxy)- [ACD/Index Name]
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(2-fluorophenoxy)ethanone
2-(2-fluorophenoxy)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one
2-[(2-fluorophenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
438471-52-4 [RN]
More...

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

AK-968/15252395 [DBID]
BAS 05986748 [DBID]
EU-0016615 [DBID]
ZINC00214657 [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: 478.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.1±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 169.30
    ACD/KOC (pH 5.5): 1370.49
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 169.30
    ACD/KOC (pH 7.4): 1370.49
    Polar Surface Area: 30 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 231.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-007  (Modified Grain method)
    Subcooled liquid VP: 8.74E-006 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):  33.67
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -8.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1985
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9745  (months      )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2260
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5404
 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):  0.00117 Pa (8.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.0998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0851 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1226 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.312E+004
      Log Koc:  4.364 

 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 = 1.687 (BCF = 48.6)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+007  hours   (5.443E+005 days)
    Half-Life from Model Lake : 1.425E+008  hours   (5.938E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.000421        6.09         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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