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ChemSpider 2D Image | Ethyl triflate | C3H5F3O3S

Ethyl triflate

  • Molecular FormulaC3H5F3O3S
  • Average mass178.130 Da
  • Monoisotopic mass177.991150 Da
  • ChemSpider ID61241

More details:



Molecule adopted by:



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

207-037-3 [EINECS]
425-75-2 [RN]
ethyl (trifluoromethyl)sulfonate
Ethyl triflate
Ethyl trifluoromethanesulfonate [ACD/IUPAC Name]
ethyl trifluoromethanesulphonate
Ethyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, ethyl ester [ACD/Index Name]
Methanesulfonic acid, trifluoro-, ethyl ester
Trifluorométhanesulfonate d'éthyle [French] [ACD/IUPAC Name]
More...

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

246530_ALDRICH [DBID]
91734_FLUKA [DBID]
MFCD00000410 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 115.0±35.0 °C at 760 mmHg
Vapour Pressure: 23.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 35.6±0.0 °C
Index of Refraction: 1.359
Molar Refractivity: 26.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.97
ACD/KOC (pH 5.5): 307.29
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 307.29
Polar Surface Area: 52 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 121.8±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  115 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1881
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1423
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  2.44E+003 Pa (18.3 mm Hg)
  Log Koa (Koawin est  ): 4.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-009 
       Octanol/air (Koa) model:  7.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-008 
       Mackay model           :  9.84E-008 
       Octanol/air (Koa) model:  6.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8211 E-12 cm3/molecule-sec
      Half-Life =    13.027 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.7
      Log Koc:  2.016 

 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 = 0.630 (BCF = 4.27)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.92  hours
    Half-Life from Model Lake :      329.3  hours   (13.72 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                2.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.55            313          1000       
   Water     35.2            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 607 hr




                    

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