ChemSpider 2D Image | 2-(5-Fluoro-1H-indol-3-yl)acetohydrazide | C10H10FN3O

2-(5-Fluoro-1H-indol-3-yl)acetohydrazide

  • Molecular FormulaC10H10FN3O
  • Average mass207.204 Da
  • Monoisotopic mass207.080795 Da
  • ChemSpider ID2054906

More details:






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

1H-Indole-3-acetic acid, 5-fluoro-, hydrazide [ACD/Index Name]
2-(5-Fluor-1H-indol-3-yl)acetohydrazid [German] [ACD/IUPAC Name]
2-(5-Fluoro-1H-indol-3-yl)acetohydrazide [ACD/IUPAC Name]
2-(5-Fluoro-1H-indol-3-yl)acétohydrazide [French] [ACD/IUPAC Name]
5-Fluoro-1H-indole-3-acetic acid hydrazide
T56 BMJ D1VMZ GF [WLN]
2-(5-Fluoroindol-3-yl)acetohydrazide
376646-57-0 [RN]
5-Fluoroindole-3-acetic acid hydrazide
5-Fluoroindole-3-acetic hydrazide
More...

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

ZINC02572397 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±27.3 °C
Index of Refraction: 1.666
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 51.96
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.19
Polar Surface Area: 71 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 148.5±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-008  (Modified Grain method)
    Subcooled liquid VP: 3.23E-006 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):  1.676e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1064
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.4296 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4386
      Log Koc:  3.642 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+012  hours   (4.85E+010 days)
    Half-Life from Model Lake :  1.27E+013  hours   (5.291E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.31e-008       1.42         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr




                    

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