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Search term: 188837-53-8 (Found by approved synonym)
ChemSpider 2D Image | Pentafluorophenyl 2-pyridinecarboxylate | C12H4F5NO2

Pentafluorophenyl 2-pyridinecarboxylate

  • Molecular FormulaC12H4F5NO2
  • Average mass289.158 Da
  • Monoisotopic mass289.016205 Da
  • ChemSpider ID2035702

More details:

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

188837-53-8 [RN]
2-Pyridinecarboxylate de pentafluorophényle [French] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, 2,3,4,5,6-pentafluorophenyl ester [ACD/Index Name]
Pentafluorophenyl 2-pyridinecarboxylate [ACD/IUPAC Name]
Pentafluorophenylpyridine-2-carboxylate
Pentafluorphenyl-2-pyridincarboxylat [German] [ACD/IUPAC Name]
(2,3,4,5,6-pentafluorophenyl) Pyridine-2-carboxylate
[188837-53-8] [RN]
188813-02-7 [RN]
2-pyridinecarboxylic acid (2,3,4,5,6-pentafluorophenyl) ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 398.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.8±27.9 °C
    Index of Refraction: 1.510
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 291.75
    ACD/KOC (pH 5.5): 2023.26
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 291.77
    ACD/KOC (pH 7.4): 2023.39
    Polar Surface Area: 39 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 187.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000649  (Modified Grain method)
    Subcooled liquid VP: 0.00271 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):  95.55
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8465.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -5.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4205
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2673
 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):  0.361 Pa (0.00271 mm Hg)
  Log Koa (Koawin est  ): 8.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-006 
       Octanol/air (Koa) model:  5.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0003 
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.00455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6580 E-12 cm3/molecule-sec
      Half-Life =    16.256 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.132E+004
      Log Koc:  4.329 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.433E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.337  days   
  Kb Half-Life at pH 7:      23.366  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.258 (BCF = 18.12)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.735E+004  hours   (1140 days)
    Half-Life from Model Lake : 2.985E+005  hours   (1.244E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.0964          390          1000       
   Water     12.1            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 4.51e+003 hr

    Click to predict properties on the Chemicalize site


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