ChemSpider 2D Image | [3-Chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)methanone | C14H9ClF3NO2

[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)methanone

  • Molecular FormulaC14H9ClF3NO2
  • Average mass315.675 Da
  • Monoisotopic mass315.027405 Da
  • ChemSpider ID1220383

More details:

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

[3-Chlor-5-(trifluormethyl)-2-pyridinyl](4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)methanone [ACD/IUPAC Name]
[3-Chloro-5-(trifluorométhyl)-2-pyridinyl](4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)- [ACD/Index Name]
MFCD00244681 [MDL number]
(3-chloro-5-(trifluoromethyl)pyridin-2-yl)(4-methoxyphenyl)methanone
206357-62-2 [RN]
3-chloro-2-(4-methoxybenzoyl)-5-(trifluoromethyl)pyridine

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

ZINC01391639 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 387.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.9±27.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 399.16
    ACD/KOC (pH 5.5): 2532.25
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 399.16
    ACD/KOC (pH 7.4): 2532.25
    Polar Surface Area: 39 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 230.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-006  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  7.63
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.420E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1214
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1605
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2088
 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 (9.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00853 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4684 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9049
      Log Koc:  3.957 

 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 = 1.268 (BCF = 18.54)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+006  hours   (4.478E+004 days)
    Half-Life from Model Lake : 1.172E+007  hours   (4.885E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00169         12.5         1000       
   Water     4.55            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.752           3.89e+004    0          
     Persistence Time: 7.69e+003 hr

    Click to predict properties on the Chemicalize site


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