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Search term: MF = 'C_{17}H_{16}FNO'
ChemSpider 2D Image | 1-(3-Fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one | C17H16FNO

1-(3-Fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

  • Molecular FormulaC17H16FNO
  • Average mass269.313 Da
  • Monoisotopic mass269.121582 Da
  • ChemSpider ID1216817

More details:

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

1-(3-Fluorbenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-on [German] [ACD/IUPAC Name]
1-(3-Fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one [ACD/IUPAC Name]
1-(3-Fluorobenzyl)-1,3,4,5-tétrahydro-2H-1-benzazépin-2-one [French] [ACD/IUPAC Name]
2H-1-Benzazepin-2-one, 1-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydro- [ACD/Index Name]
1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
303988-05-8 [RN]
MFCD01569090 [MDL number]

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

ZINC01386973 [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: 477.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.3±26.8 °C
    Index of Refraction: 1.593
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 327.46
    ACD/KOC (pH 5.5): 2197.61
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 327.47
    ACD/KOC (pH 7.4): 2197.68
    Polar Surface Area: 20 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 224.1±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-007  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  11.32
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0742
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0680  (months      )
   Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8644
 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):  0.000837 Pa (6.28E-006 mm Hg)
  Log Koa (Koawin est  ): 10.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  0.00449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5165 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 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 = 2.196 (BCF = 157)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+005  hours   (5199 days)
    Half-Life from Model Lake : 1.361E+006  hours   (5.673E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0345          8.15         1000       
   Water     9.63            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.59            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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