ChemSpider 2D Image | 2-(4-Fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone | C14H12FNO

2-(4-Fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone

  • Molecular FormulaC14H12FNO
  • Average mass229.250 Da
  • Monoisotopic mass229.090286 Da
  • ChemSpider ID10749528

More details:

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

2-(4-Fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone [ACD/IUPAC Name]
2-(4-Fluorophényl)-1-(6-méthyl-2-pyridinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-fluorophenyl)-1-(6-methylpyridin-2-yl)ethanone
2-(4-Fluorophenyl)-1-(6-methylpyridine-2-yl)ethanone
2-(4-Fluorphenyl)-1-(6-methyl-2-pyridinyl)ethanon [German] [ACD/IUPAC Name]
476472-56-7 [RN]
Ethanone, 2-(4-fluorophenyl)-1-(6-methyl-2-pyridinyl)- [ACD/Index Name]
2-(4-Fluorophenyl)-1-(6-methylpyridin-2-yl)ethan-1-one
DS-5191
MFCD07367794 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 346.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.3±25.1 °C
Index of Refraction: 1.565
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.30
ACD/KOC (pH 5.5): 598.73
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.46
ACD/KOC (pH 7.4): 600.49
Polar Surface Area: 30 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 195.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000388 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):  94.64
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2037.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2100
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8993  (months      )
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1750
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0763
 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):  0.0517 Pa (0.000388 mm Hg)
  Log Koa (Koawin est  ): 10.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-005 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00209 
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2256 E-12 cm3/molecule-sec
      Half-Life =     2.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5106
      Log Koc:  3.708 

 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 = 0.724 (BCF = 5.3)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+005  hours   (2.777E+004 days)
    Half-Life from Model Lake : 7.271E+006  hours   (3.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0068          60.7         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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