ChemSpider 2D Image | (2E)-1-(1-Azepanyl)-3-(4-fluorophenyl)-2-propen-1-one | C15H18FNO

(2E)-1-(1-Azepanyl)-3-(4-fluorophenyl)-2-propen-1-one

  • Molecular FormulaC15H18FNO
  • Average mass247.308 Da
  • Monoisotopic mass247.137238 Da
  • ChemSpider ID758031

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(1-Azepanyl)-3-(4-fluorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1-Azépanyl)-3-(4-fluorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(1-Azepanyl)-3-(4-fluorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-fluorophenyl)-1-(hexahydro-1H-azepin-1-yl)-, (2E)- [ACD/Index Name]
(2E)-1-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
(2E)-1-azaperhydroepinyl-3-(4-fluorophenyl)prop-2-en-1-one
(E)-1-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
1-[3-(4-fluorophenyl)acryloyl]azepane
1-Azepan-1-yl-3-(4-fluoro-phenyl)-propenone
353472-99-8 [RN]
More...

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

AK-968/11843081 [DBID]
ZINC00432913 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 411.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.6±22.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.49
    ACD/KOC (pH 5.5): 923.24
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.49
    ACD/KOC (pH 7.4): 923.24
    Polar Surface Area: 20 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 219.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 9.46E-005 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):  22.7
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0300
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1915  (months      )
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2840
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9806
 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):  0.0126 Pa (9.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00852 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1088 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.7688 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.654E+004
      Log Koc:  4.219 

 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 = 2.035 (BCF = 108.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.536E+005  hours   (1.89E+004 days)
    Half-Life from Model Lake : 4.948E+006  hours   (2.062E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00905         4.15         1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.93            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement