ChemSpider 2D Image | 1-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)ethanone | C14H9ClF3NO2

1-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)ethanone

  • Molecular FormulaC14H9ClF3NO2
  • Average mass315.675 Da
  • Monoisotopic mass315.027405 Da
  • ChemSpider ID2017513

More details:






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

1-(4-{[3-Chlor-5-(trifluormethyl)-2-pyridinyl]oxy}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)ethanone [ACD/IUPAC Name]
1-(4-{[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]oxy}phényl)éthanone [French] [ACD/IUPAC Name]
1-(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethan-1-one
1-(4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethanone
1-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
217186-15-7 [RN]
Ethanone, 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]- [ACD/Index Name]
[217186-15-7]
1-(4-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00153508 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34784]
    • Safety:

      20/21/22 Novochemy [NC-34784]
      20/21/36/37/39 Novochemy [NC-34784]
      GHS07; GHS09 Novochemy [NC-34784]
      H304; H332; H403 Novochemy [NC-34784]
      IRRITANT Matrix Scientific 083841
      Irritant SynQuest 4H17-7-01, 53751
      P301+P310; P337+P313 Novochemy [NC-34784]
      R22 Novochemy [NC-34784]
      R36/37/38 SynQuest 4H17-7-01, 53751
      S24/25,S36/37/39,S45 SynQuest 4H17-7-01, 53751
      Warning Novochemy [NC-34784]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 354.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 167.9±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: 3.53
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 406.22
ACD/KOC (pH 5.5): 2564.22
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 406.22
ACD/KOC (pH 7.4): 2564.22
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) =  3.31

 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):  14.82
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.481
      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  ): 9.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.000743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00853 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.0561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5392 E-12 cm3/molecule-sec
      Half-Life =     3.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.266 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    :  8461
      Log Koc:  3.927 

 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 = 1.008 (BCF = 10.19)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.305E+004  hours   (2627 days)
    Half-Life from Model Lake : 6.879E+005  hours   (2.866E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0289          72.5         1000       
   Water     5.55            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.356           3.89e+004    0          
     Persistence Time: 6.87e+003 hr




                    

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