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Search term: 128073-16-5 (Found by approved synonym)
ChemSpider 2D Image | ethyl 3-chloro-5-(trifluoromethyl)picolinate | C9H7ClF3NO2

ethyl 3-chloro-5-(trifluoromethyl)picolinate

  • Molecular FormulaC9H7ClF3NO2
  • Average mass253.606 Da
  • Monoisotopic mass253.011734 Da
  • ChemSpider ID13623962

More details:

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

128073-16-5 [RN]
2-Pyridinecarboxylic acid, 3-chloro-5-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
3-Chloro-5-(trifluorométhyl)-2-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-chloro-5-(trifluoromethyl)-2-pyridinecarboxylate [ACD/IUPAC Name]
ethyl 3-chloro-5-(trifluoromethyl)picolinate
ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
Ethyl-3-chlor-5-(trifluormethyl)-2-pyridincarboxylat [German] [ACD/IUPAC Name]
[128073-16-5] [RN]
'128073-16-5 [EINECS]
12Z-0604
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 276.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 121.2±27.3 °C
    Index of Refraction: 1.467
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.99
    ACD/KOC (pH 5.5): 899.37
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.99
    ACD/KOC (pH 7.4): 899.37
    Polar Surface Area: 39 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 182.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00857  (Modified Grain method)
    Subcooled liquid VP: 0.0171 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):  192.6
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1306.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0564
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8452  (months      )
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0023
 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):  2.28 Pa (0.0171 mm Hg)
  Log Koa (Koawin est  ): 7.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  4.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.000326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6744 E-12 cm3/molecule-sec
      Half-Life =     6.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1687
      Log Koc:  3.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2405  hours   (100.2 days)
    Half-Life from Model Lake : 2.637E+004  hours   (1099 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            153          1000       
   Water     19.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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