ChemSpider 2D Image | 6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID | C8H6F3NO3

6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID

  • Molecular FormulaC8H6F3NO3
  • Average mass221.133 Da
  • Monoisotopic mass221.029984 Da
  • ChemSpider ID2061219

More details:






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

3-Pyridinecarboxylic acid, 6-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
6-(2,2,2-Trifluorethoxy)nicotinsäure [German] [ACD/IUPAC Name]
6-(2,2,2-trifluoroethoxy)-3-pyridinecarboxylic acid
6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID [ACD/IUPAC Name]
Acide 6-(2,2,2-trifluoroéthoxy)nicotinique [French] [ACD/IUPAC Name]
[175204-90-7]
159783-29-6 [RN]
168080-49-7 [RN]
175204-90-7 [RN]
2-(Trifluoroethoxy)pyridine-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_005082 [DBID]
MFCD00110708 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 274.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 120.0±27.3 °C
Index of Refraction: 1.478
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 152.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000533  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  516.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -7.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2760
   Biowin2 (Non-Linear Model)     :   0.0591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.3204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7192
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6604
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 9.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.0749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4354 E-12 cm3/molecule-sec
      Half-Life =     4.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.43
      Log Koc:  1.889 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+006  hours   (4.535E+004 days)
    Half-Life from Model Lake : 1.187E+007  hours   (4.947E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00539         105          1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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