ChemSpider 2D Image | 5-Fluoroindole-3-acetic acid | C10H8FNO2

5-Fluoroindole-3-acetic acid

  • Molecular FormulaC10H8FNO2
  • Average mass193.174 Da
  • Monoisotopic mass193.053909 Da
  • ChemSpider ID87354

More details:

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

(5-Fluor-1H-indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
(5-Fluoro-1H-indol-3-yl)acetic acid [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 5-fluoro- [ACD/Index Name]
2-(5-fluoro-1H-indol-3-yl)acetic acid
207-138-2 [EINECS]
443-73-2 [RN]
5-Fluoroindole-3-acetic acid
Acide (5-fluoro-1H-indol-3-yl)acétique [French] [ACD/IUPAC Name]
MFCD00056921 [MDL number]
(5-Fluoro-1H-indol-3-yl)-acetic acid
More...

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

CCRIS 4693 [DBID]
F4506_SIGMA [DBID]
NCGC00013924 [DBID]
NCI60_041963 [DBID]
NCIStruc1_000046 [DBID]
NCIStruc2_000019 [DBID]
NSC88616 [DBID]
NSC-88616 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 206.5±24.6 °C
Index of Refraction: 1.666
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 16.85
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 133.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-006  (Modified Grain method)
    Subcooled liquid VP: 7.37E-005 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):  4235
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2213.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.463E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -9.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0271
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3132
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 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):  0.00983 Pa (7.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  0.0347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1902 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.6
      Log Koc:  2.416 

 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: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.596E+007  hours   (3.998E+006 days)
    Half-Life from Model Lake : 1.047E+009  hours   (4.362E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       9.23e-005       1.94         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


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