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Search term: MF = 'C_{17}H_{16}FNO_{2}'
ChemSpider 2D Image | N-(2,3-Dihydro-1H-inden-5-yl)-2-(2-fluorophenoxy)acetamide | C17H16FNO2

N-(2,3-Dihydro-1H-inden-5-yl)-2-(2-fluorophenoxy)acetamide

  • Molecular FormulaC17H16FNO2
  • Average mass285.313 Da
  • Monoisotopic mass285.116516 Da
  • ChemSpider ID790844

More details:

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

Acetamide, N-(2,3-dihydro-1H-inden-5-yl)-2-(2-fluorophenoxy)- [ACD/Index Name]
N-(2,3-Dihydro-1H-inden-5-yl)-2-(2-fluorophenoxy)acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1H-indén-5-yl)-2-(2-fluorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1H-inden-5-yl)-2-(2-fluorphenoxy)acetamid [German] [ACD/IUPAC Name]
2-(2-Fluorophenoxy)-N-indan-5-ylacetamide
2-(2-Fluoro-phenoxy)-N-indan-5-yl-acetamide
438473-52-0 [RN]
AC1LIGWE
AGN-PC-0JXVA8
CHEMBL1710251
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15252975 [DBID]
ZINC00484285 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 494.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.9±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 293.95
    ACD/KOC (pH 5.5): 2034.18
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.96
    ACD/KOC (pH 7.4): 2034.24
    Polar Surface Area: 38 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 224.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  8.895
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1438
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0494  (months      )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4901
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 10.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2463 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.208 (BCF = 161.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.619E+005  hours   (2.341E+004 days)
    Half-Life from Model Lake :  6.13E+006  hours   (2.554E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0103          0.996        1000       
   Water     10.6            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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