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ChemSpider 2D Image | 5-Fluorooxindole | C8H6FNO

5-Fluorooxindole

  • Molecular FormulaC8H6FNO
  • Average mass151.138 Da
  • Monoisotopic mass151.043335 Da
  • ChemSpider ID2961428

More details:






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

2H-Indol-2-one, 5-fluoro-1,3-dihydro- [ACD/Index Name]
56341-41-4 [RN]
5-Fluor-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Fluoro-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Fluoro-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
5-Fluoro-1,3-dihydro-indol-2-one
5-Fluoro-2-oxindole
5-fluoroindolin-2-one
5-Fluorooxindole
T56 BMV DHJ GF [WLN]
More...

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

586579_ALDRICH [DBID]
ZINC02577869 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 307.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.6±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.90
ACD/KOC (pH 5.5): 123.93
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.90
ACD/KOC (pH 7.4): 123.93
Polar Surface Area: 29 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 115.3±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000972 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):  1.841e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -5.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8351  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4448
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 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):  0.13 Pa (0.000972 mm Hg)
  Log Koa (Koawin est  ): 6.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  8.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000835 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  7.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4611 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.461500 E-17 cm3/molecule-sec
      Half-Life =     0.784 Days (at 7E11 mol/cm3)
      Half-Life =     18.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.9
      Log Koc:  2.265 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+004  hours   (877 days)
    Half-Life from Model Lake : 2.297E+005  hours   (9571 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.249           2.67         1000       
   Water     42.7            360          1000       
   Soil      57              720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 405 hr




                    

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