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ChemSpider 2D Image | 3-Iodopropyl trifluoromethanesulfonate | C4H6F3IO3S

3-Iodopropyl trifluoromethanesulfonate

  • Molecular FormulaC4H6F3IO3S
  • Average mass318.053 Da
  • Monoisotopic mass317.903442 Da
  • ChemSpider ID114444

More details:

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

3-Iodopropyl trifluoromethanesulfonate [ACD/IUPAC Name]
3-Iodpropyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, 3-iodopropyl ester [ACD/Index Name]
Trifluorométhanesulfonate de 3-iodopropyle [French] [ACD/IUPAC Name]
106114-40-3 [RN]
3-Iodopropyl-1-triflate
3-Iodopropyl-1-trifluoromethanesulfonate

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

Density: 2.0±0.1 g/cm3
Boiling Point: 236.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 96.7±27.3 °C
Index of Refraction: 1.477
Molar Refractivity: 44.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.17
ACD/KOC (pH 5.5): 773.75
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.17
ACD/KOC (pH 7.4): 773.75
Polar Surface Area: 52 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 157.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0025  (Modified Grain method)
    Subcooled liquid VP: 0.00591 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):  27.57
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.795E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -3.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0757
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9834  (months      )
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0337
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 6.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9415 E-12 cm3/molecule-sec
      Half-Life =     5.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.6
      Log Koc:  2.547 

 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 = 1.593 (BCF = 39.13)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      251.6  hours   (10.48 days)
    Half-Life from Model Lake :       2894  hours   (120.6 days)

 Removal In Wastewater Treatment:
    Total removal:               5.74  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            132          1000       
   Water     16.1            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.384           1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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