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Search term: MF = 'C_{17}H_{13}FN_{2}O'
ChemSpider 2D Image | 1-[2-(4-Fluorophenoxy)ethyl]-1H-indole-3-carbonitrile | C17H13FN2O

1-[2-(4-Fluorophenoxy)ethyl]-1H-indole-3-carbonitrile

  • Molecular FormulaC17H13FN2O
  • Average mass280.296 Da
  • Monoisotopic mass280.101196 Da
  • ChemSpider ID740975

More details:

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

1-[2-(4-Fluorophenoxy)ethyl]-1H-indole-3-carbonitrile [ACD/IUPAC Name]
1-[2-(4-Fluoro-phenoxy)-ethyl]-1H-indole-3-carbonitrile
1-[2-(4-Fluorophénoxy)éthyl]-1H-indole-3-carbonitrile [French] [ACD/IUPAC Name]
1-[2-(4-Fluorphenoxy)ethyl]-1H-indol-3-carbonitril [German] [ACD/IUPAC Name]
1H-Indole-3-carbonitrile, 1-[2-(4-fluorophenoxy)ethyl]- [ACD/Index Name]
1-[2-(4-fluorophenoxy)ethyl]indole-3-carbonitrile
347323-06-2 [RN]

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

BAS 06668084 [DBID]
MLS000527671 [DBID]
SMR000120245 [DBID]
ZINC00382163 [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: 485.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.3±24.6 °C
    Index of Refraction: 1.591
    Molar Refractivity: 80.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 510.52
    ACD/KOC (pH 5.5): 3019.95
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 510.52
    ACD/KOC (pH 7.4): 3019.95
    Polar Surface Area: 38 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 237.7±7.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  2.831
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2430
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0323  (months      )
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2072
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.0592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7272 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.266E+004
      Log Koc:  4.722 

 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 = 2.443 (BCF = 277.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.035E+005  hours   (3.348E+004 days)
    Half-Life from Model Lake : 8.765E+006  hours   (3.652E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0066          5.74         1000       
   Water     8.6             1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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