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Search term: DATA_SOURCE in ('Apollo Scientific Adopted')

ChemSpider 2D Image | 2,2,2-Trifluoroethyl triflate | C3H2F6O3S

2,2,2-Trifluoroethyl triflate

  • Molecular FormulaC3H2F6O3S
  • Average mass232.102 Da
  • Monoisotopic mass231.962891 Da
  • ChemSpider ID72595

More details:



Molecule adopted by:



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

2,2,2-Trifluorethyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
2,2,2-Trifluoroethyl triflate
2,2,2-Trifluoroethyl trifluoromethanesulfonate [ACD/IUPAC Name]
2,2,2-Trifluoroethyl trifluoromethanesulphonate
2,2,2-Trifluoroethyltrifluoromethanesulfonate
612-977-6 [EINECS]
6226-25-1 [RN]
Methanesulfonic acid, 1,1,1-trifluoro-, 2,2,2-trifluoroethyl ester [ACD/Index Name]
Trifluorométhanesulfonate de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
(E)-4-(2-hydroxyphenyl)-3-buten-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00671579 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 102.8±40.0 °C at 760 mmHg
Vapour Pressure: 38.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 16.0±27.3 °C
Index of Refraction: 1.317
Molar Refractivity: 27.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.67
ACD/KOC (pH 5.5): 528.05
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.67
ACD/KOC (pH 7.4): 528.05
Polar Surface Area: 52 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 138.2±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  438
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2000.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -1.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4038
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6603  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1753
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  329 Pa (2.47 mm Hg)
  Log Koa (Koawin est  ): 4.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-009 
       Octanol/air (Koa) model:  2.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-007 
       Mackay model           :  7.29E-007 
       Octanol/air (Koa) model:  2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0464 E-12 cm3/molecule-sec
      Half-Life =   230.419 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  421.8
      Log Koc:  2.625 

 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 = 0.950 (BCF = 8.923)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000332 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.241  hours
    Half-Life from Model Lake :        174  hours   (7.251 days)

 Removal In Wastewater Treatment:
    Total removal:              15.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:               13.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.5            5.53e+003    1000       
   Water     28.1            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  0.137           3.89e+004    0          
     Persistence Time: 544 hr




                    

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