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Search term: 111770-91-3 (Found by approved synonym)
ChemSpider 2D Image | 2-Methyl-5-pyridyl triflate | C7H6F3NO3S

2-Methyl-5-pyridyl triflate

  • Molecular FormulaC7H6F3NO3S
  • Average mass241.188 Da
  • Monoisotopic mass241.002045 Da
  • ChemSpider ID11539149

More details:

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

111770-91-3 [RN]
2-Methyl-5-pyridyl triflate
6-Methyl-3-pyridinyl trifluoromethanesulfonate [ACD/IUPAC Name]
6-Methyl-3-pyridinyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, 6-methyl-3-pyridinyl ester [ACD/Index Name]
MFCD06798124 [MDL number]
Trifluorométhanesulfonate de 6-méthyl-3-pyridinyle [French] [ACD/IUPAC Name]
2-METHYL-5-PYRIDINETRIFLUOROMETHANESULF
2-METHYL-5-PYRIDINETRIFLUOROMETHANESULF&
2-Methyl-5-pyridinetrifluoromethanesulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

648485_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 268.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 116.2±27.3 °C
Index of Refraction: 1.470
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.06
ACD/KOC (pH 5.5): 539.55
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.14
ACD/KOC (pH 7.4): 540.47
Polar Surface Area: 65 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 160.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000618  (Modified Grain method)
    Subcooled liquid VP: 0.00258 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):  158.5
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6617.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0124
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8642  (months      )
   Biowin4 (Primary Survey Model) :   3.1381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 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):  0.344 Pa (0.00258 mm Hg)
  Log Koa (Koawin est  ): 8.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  0.000141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1382 E-12 cm3/molecule-sec
      Half-Life =     2.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1985
      Log Koc:  3.298 

 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 = 1.304 (BCF = 20.13)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.349E+004  hours   (2229 days)
    Half-Life from Model Lake : 5.836E+005  hours   (2.432E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0863          50           1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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