ChemSpider 2D Image | fluoresone | C8H9FO2S

fluoresone

  • Molecular FormulaC8H9FO2S
  • Average mass188.219 Da
  • Monoisotopic mass188.030731 Da
  • ChemSpider ID64838

More details:

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

1-(Ethylsulfonyl)-4-fluorbenzol [German] [ACD/IUPAC Name]
1-(Ethylsulfonyl)-4-fluorobenzene [ACD/IUPAC Name]
1-(Éthylsulfonyl)-4-fluorobenzène [French] [ACD/IUPAC Name]
220-889-0 [EINECS]
2924-67-6 [RN]
Benzene, 1-(ethylsulfonyl)-4-fluoro- [ACD/Index Name]
ethyl 4-fluorophenyl sulfone
Floretione
fluoresona [Spanish] [INN]
fluoresone [INN]
More...

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

1214 [DBID]
343BH0S0XR [DBID]
BRN 2364075 [DBID]
UNII:343BH0S0XR [DBID]
UNII-343BH0S0XR [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 139.8±25.7 °C
Index of Refraction: 1.503
Molar Refractivity: 44.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.35
ACD/KOC (pH 5.5): 99.76
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.35
ACD/KOC (pH 7.4): 99.76
Polar Surface Area: 43 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 151.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00428  (Modified Grain method)
    MP  (exp database):  41 deg C
    Subcooled liquid VP: 0.00598 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):  4259
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -4.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1520
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.797 Pa (0.00598 mm Hg)
  Log Koa (Koawin est  ): 5.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-006 
       Octanol/air (Koa) model:  5.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000136 
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  4.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9747 E-12 cm3/molecule-sec
      Half-Life =     1.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.8
      Log Koc:  2.585 

 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 = 0.266 (BCF = 1.844)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      417.6  hours   (17.4 days)
    Half-Life from Model Lake :       4671  hours   (194.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.77            32.2         1000       
   Water     45.3            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 639 hr

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