ChemSpider 2D Image | N-(9H-Fluoren-2-yl)-1-benzofuran-2-carboxamide | C22H15NO2

N-(9H-Fluoren-2-yl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC22H15NO2
  • Average mass325.360 Da
  • Monoisotopic mass325.110291 Da
  • ChemSpider ID685016

More details:

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

2-Benzofurancarboxamide, N-9H-fluoren-2-yl- [ACD/Index Name]
N-(9H-Fluoren-2-yl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(9H-Fluoren-2-yl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(9H-Fluorén-2-yl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
332042-64-5 [RN]
Benzofuran-2-carboxylic acid (9H-fluoren-2-yl)-amide
N-9H-fluoren-2-yl-1-benzofuran-2-carboxamide

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

BAS 00859975 [DBID]
BIM-0000923.P001 [DBID]
CBMicro_000790 [DBID]
MLS000526693 [DBID]
SMR000117167 [DBID]
ZINC00278980 [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: 448.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.3±25.4 °C
    Index of Refraction: 1.741
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2453.38
    ACD/KOC (pH 5.5): 9289.41
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2453.39
    ACD/KOC (pH 7.4): 9289.44
    Polar Surface Area: 42 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 244.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 6.84E-009 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):  0.6565
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8575
   Biowin2 (Non-Linear Model)     :   0.8398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0924
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9330
 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):  9.12E-007 Pa (6.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  23.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4952 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.069E+005
      Log Koc:  5.609 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.212E+007  hours   (2.588E+006 days)
    Half-Life from Model Lake : 6.777E+008  hours   (2.824E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0116          0.752        1000       
   Water     10.7            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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