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

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

  • Molecular FormulaC14H9ClF3NO2
  • Average mass315.675 Da
  • Monoisotopic mass315.027405 Da
  • ChemSpider ID1224062

More details:






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

1-(3-{[3-Chlor-5-(trifluormethyl)-2-pyridinyl]oxy}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)ethanone [ACD/IUPAC Name]
1-(3-{[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]oxy}phényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]- [ACD/Index Name]
1-(3-((3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL)OXY)PHENYL)-1-ETHANONE
1-(3-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)-1-ethanone
1-(3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethan-1-one
478065-94-0 [RN]
MFCD01315050 [MDL number]

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

ZINC01396390 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 352.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 167.0±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: 3.52
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 406.00
    ACD/KOC (pH 5.5): 2563.22
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 406.00
    ACD/KOC (pH 7.4): 2563.22
    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 =   1.7125 E-12 cm3/molecule-sec
          Half-Life =     6.246 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    74.951 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       0.0293          150          1000       
       Water     5.5             4.32e+003    1000       
       Soil      94.1            8.64e+003    1000       
       Sediment  0.353           3.89e+004    0          
         Persistence Time: 6.95e+003 hr
    
    
    
    
                        

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