ChemSpider 2D Image | 2-Chloro-5-(trifluoromethyl)pyridine 1-oxide | C6H3ClF3NO

2-Chloro-5-(trifluoromethyl)pyridine 1-oxide

  • Molecular FormulaC6H3ClF3NO
  • Average mass197.542 Da
  • Monoisotopic mass196.985519 Da
  • ChemSpider ID10766485

More details:

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

1-Oxyde de 2-chloro-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
261956-65-4 [RN]
2-Chlor-5-(trifluormethyl)pyridin-1-oxid [German] [ACD/IUPAC Name]
2-Chloro-5-(trifluoromethyl)pyridine 1-oxide [ACD/IUPAC Name]
Pyridine, 2-chloro-5-(trifluoromethyl)-, 1-oxide [ACD/Index Name]
2-chloro-5-(trifluoromethyl)pyridin-1-ium-1-olate
2-chloro-5-trifluoromethylpyridine 1-oxide
MFCD26707816

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

    Density: 1.5±0.0 g/cm3
    Boiling Point: 292.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±0.0 kJ/mol
    Flash Point: 130.9±0.0 °C
    Index of Refraction: 1.475
    Molar Refractivity: 37.2±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.98
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.98
    Polar Surface Area: 25 Å2
    Polarizability: 14.7±0.0 10-24cm3
    Surface Tension: 32.5±0.0 dyne/cm
    Molar Volume: 132.0±0.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0556  (Modified Grain method)
    Subcooled liquid VP: 0.0718 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):  996.9
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0498
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0408  (months      )
   Biowin4 (Primary Survey Model) :   3.1215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  9.57 Pa (0.0718 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1923 E-12 cm3/molecule-sec
      Half-Life =    55.617 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  630.7
      Log Koc:  2.800 

 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 = 0.787 (BCF = 6.13)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      58.06  hours   (2.419 days)
    Half-Life from Model Lake :      751.5  hours   (31.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.07            1.33e+003    1000       
   Water     31.5            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 952 hr

    Click to predict properties on the Chemicalize site


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