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ChemSpider 2D Image | 1-Ethyl-5-fluoro-1H-indole-2,3-dione | C10H8FNO2

1-Ethyl-5-fluoro-1H-indole-2,3-dione

  • Molecular FormulaC10H8FNO2
  • Average mass193.174 Da
  • Monoisotopic mass193.053909 Da
  • ChemSpider ID3924145

More details:






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

1-Ethyl-5-fluor-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-Ethyl-5-fluoro-1H-indole-2,3-dione [ACD/IUPAC Name]
1-Éthyl-5-fluoro-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 1-ethyl-5-fluoro- [ACD/Index Name]
1-ETHYL-5-FLUORO-1H-INDOLE-2,3-DIONE 95%
1-ethyl-5-fluorobenzo[d]azolidine-2,3-dione
1-ethyl-5-fluoroindole-2,3-dione
1-Ethyl-5-fluoroindoline-2,3-dione
776-47-6 [RN]
c10h8fno2
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 319.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.8±28.4 °C
Index of Refraction: 1.564
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.27
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 81.27
Polar Surface Area: 37 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 144.4±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  7022
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9754.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.267E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0557
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3559
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0717
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 8.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.00636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8172 E-12 cm3/molecule-sec
      Half-Life =     1.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+006  hours   (4.837E+004 days)
    Half-Life from Model Lake : 1.266E+007  hours   (5.277E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00911         32.8         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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