ChemSpider 2D Image | [3-Chloro-5-(trifluoromethyl)-2-pyridinyl](2,4-dichlorophenyl)methanone | C13H5Cl3F3NO

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

  • Molecular FormulaC13H5Cl3F3NO
  • Average mass354.539 Da
  • Monoisotopic mass352.938873 Da
  • ChemSpider ID2973765

More details:

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

[3-Chlor-5-(trifluormethyl)-2-pyridinyl](2,4-dichlorphenyl)methanon [German] [ACD/IUPAC Name]
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](2,4-dichlorophenyl)methanone [ACD/IUPAC Name]
[3-Chloro-5-(trifluorométhyl)-2-pyridinyl](2,4-dichlorophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-chloro-5-(trifluoromethyl)-2-pyridinyl](2,4-dichlorophenyl)- [ACD/Index Name]
339106-12-6 [RN]
3-chloro-2-(2,4-dichlorobenzoyl)-5-(trifluoromethyl)pyridine
MFCD00244706 [MDL number]

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

MLS000325646 [DBID]
SMR000169962 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 406.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.7±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2112.20
    ACD/KOC (pH 5.5): 8345.29
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2112.20
    ACD/KOC (pH 7.4): 8345.29
    Polar Surface Area: 30 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 230.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.4153
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -6.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5248  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5987
 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):  0.00592 Pa (4.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  0.0484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9155 E-12 cm3/molecule-sec
      Half-Life =    11.683 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.404E+004
      Log Koc:  4.532 

 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 = 2.198 (BCF = 157.9)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+005  hours   (5110 days)
    Half-Life from Model Lake : 1.338E+006  hours   (5.575E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0131          280          1000       
   Water     3.17            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.2            3.89e+004    0          
     Persistence Time: 8.98e+003 hr

    Click to predict properties on the Chemicalize site


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