ChemSpider 2D Image | 2-(1,3-Dihydro-1,3-dioxo-2H-benz(f)isoindol-2-yl)ethyl trifluoromethanesulfonate | C15H10F3NO5S

2-(1,3-Dihydro-1,3-dioxo-2H-benz(f)isoindol-2-yl)ethyl trifluoromethanesulfonate

  • Molecular FormulaC15H10F3NO5S
  • Average mass373.304 Da
  • Monoisotopic mass373.023163 Da
  • ChemSpider ID111256

More details:

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

1,1,1-Trifluoromethanesulfonic acid 2-(1,3-dihydro-1,3-dioxo-2H-benz[f]isoindol-2-yl)ethyl ester
128651-50-3 [RN]
2-(1,3-Dihydro-1,3-dioxo-2H-benz(f)isoindol-2-yl)ethyl trifluoromethanesulfonate
2-(1,3-Dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)ethyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, 2-(1,3-dihydro-1,3-dioxo-2H-benz[f]isoindol-2-yl)ethyl ester [ACD/Index Name]
Methanesulfonic acid, trifluoro-, 2-(1,3-dihydro-1,3-dioxo-2H-benz(f)isoindol-2-yl)ethyl ester
Trifluorométhanesulfonate de 2-(1,3-dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)éthyle [French] [ACD/IUPAC Name]
2-((3-Formylnaphthalen-2-yl)imino)ethyl trifluoromethanesulfonate
2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 570.77
ACD/KOC (pH 5.5): 3270.99
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 570.77
ACD/KOC (pH 7.4): 3270.99
Polar Surface Area: 89 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 234.6±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-009 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):  3.916
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.366E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0494
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8613  (months      )
   Biowin4 (Primary Survey Model) :   3.0347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1982
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3155
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 13.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  18.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8139 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2375
      Log Koc:  3.376 

 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 = 2.057 (BCF = 114)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.05E+008  hours   (3.771E+007 days)
    Half-Life from Model Lake : 9.873E+009  hours   (4.114E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0063          18.6         1000       
   Water     9.14            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.962           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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