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ChemSpider 2D Image | 4-Fluoro-2-nitrophenyl triflate | C7H3F4NO5S

4-Fluoro-2-nitrophenyl triflate

  • Molecular FormulaC7H3F4NO5S
  • Average mass289.161 Da
  • Monoisotopic mass288.966797 Da
  • ChemSpider ID16116201

More details:



Molecule adopted by:



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

4-Fluor-2-nitrophenyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
4-Fluoro-2-nitrophenyl triflate
4-Fluoro-2-nitrophenyl trifluoromethanesulfonate [ACD/IUPAC Name]
4-Fluoro-2-nitrophenyl trifluoromethanesulphonate
5-Fluoro-2-{[(trifluoromethyl)sulfonyl]oxy}nitrobenzene
5-Fluoro-2-{[(trifluoromethyl)sulphonyl]oxy}nitrobenzene
722536-28-9 [RN]
Methanesulfonic acid, 1,1,1-trifluoro-, 4-fluoro-2-nitrophenyl ester [ACD/Index Name]
Trifluorométhanesulfonate de 4-fluoro-2-nitrophényle [French] [ACD/IUPAC Name]
4-Fluoro-2-nitrophenyl triflate, 5-Fluoro-2-{[(trifluoromethyl)sulphonyl]oxy}nitrobenzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 325.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.7±27.9 °C
Index of Refraction: 1.492
Molar Refractivity: 48.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.71
ACD/KOC (pH 5.5): 931.47
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.71
ACD/KOC (pH 7.4): 931.47
Polar Surface Area: 98 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 166.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000269 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):  9.475
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-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:  3.26  (KowWin est)
  Log Kaw used:  -5.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0256
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4707  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2415
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  0.0359 Pa (0.000269 mm Hg)
  Log Koa (Koawin est  ): 8.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-005 
       Octanol/air (Koa) model:  0.000202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00301 
       Mackay model           :  0.00665 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9072 E-12 cm3/molecule-sec
      Half-Life =    11.791 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2337
      Log Koc:  3.369 

 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 = 1.812 (BCF = 64.79)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+004  hours   (768.3 days)
    Half-Life from Model Lake : 2.013E+005  hours   (8387 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0881          283          1000       
   Water     5.94            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.333           3.89e+004    0          
     Persistence Time: 6.45e+003 hr




                    

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