ChemSpider 2D Image | (3-Amino-1-benzofuran-2-yl)(3-fluoro-4-methylphenyl)methanone | C16H12FNO2

(3-Amino-1-benzofuran-2-yl)(3-fluoro-4-methylphenyl)methanone

  • Molecular FormulaC16H12FNO2
  • Average mass269.270 Da
  • Monoisotopic mass269.085205 Da
  • ChemSpider ID3924254

More details:

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

(3-Amino-1-benzofuran-2-yl)(3-fluor-4-methylphenyl)methanon [German] [ACD/IUPAC Name]
(3-Amino-1-benzofuran-2-yl)(3-fluoro-4-methylphenyl)methanone [ACD/IUPAC Name]
(3-Amino-1-benzofuran-2-yl)(3-fluoro-4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-amino-2-benzofuranyl)(3-fluoro-4-methylphenyl)- [ACD/Index Name]
(3-amino-1-benzofuran-2-yl)-(3-fluoro-4-methylphenyl)methanone
2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-amine
2-[(3-Fluoro-4-methylphenyl)carbonyl]-1-benzofuran-3-amine
3-aminobenzo[d]furan-2-yl 3-fluoro-4-methylphenyl ketone
890013-50-0 [RN]
MFCD06255188
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.9±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.00
    ACD/KOC (pH 5.5): 1685.32
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.00
    ACD/KOC (pH 7.4): 1685.32
    Polar Surface Area: 56 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 207.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  29.4
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.880E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9649  (months      )
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0125
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8734
 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):  0.000741 Pa (5.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7022 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+004
      Log Koc:  4.467 

 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 = 0.982 (BCF = 9.602)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+007  hours   (4.649E+005 days)
    Half-Life from Model Lake : 1.217E+008  hours   (5.072E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000493        1.27         1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.483           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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