ChemSpider 2D Image | N-(1,2-Dihydro-5-acenaphthylenyl)-5-(3-fluorophenyl)-2-furamide | C23H16FNO2

N-(1,2-Dihydro-5-acenaphthylenyl)-5-(3-fluorophenyl)-2-furamide

  • Molecular FormulaC23H16FNO2
  • Average mass357.377 Da
  • Monoisotopic mass357.116516 Da
  • ChemSpider ID12933149

More details:

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

2-Furancarboxamide, N-(1,2-dihydro-5-acenaphthylenyl)-5-(3-fluorophenyl)- [ACD/Index Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-5-(3-fluorophenyl)-2-furamide [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acenaphthylenyl)-5-(3-fluorphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(1,2-Dihydro-5-acénaphtylényl)-5-(3-fluorophényl)-2-furamide [French] [ACD/IUPAC Name]
N-(1,2-Dihydroacenaphthylen-5-yl)-5-(3-fluorophenyl)-2-furamide
5-(3-Fluoro-phenyl)-furan-2-carboxylic acid acenaphthen-5-ylamide
N-(1,2-dihydroacenaphthylen-5-yl)-5-(3-fluorophenyl)furan-2-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.6±28.7 °C
Index of Refraction: 1.703
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3619.87
ACD/KOC (pH 5.5): 12271.62
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3609.10
ACD/KOC (pH 7.4): 12235.10
Polar Surface Area: 42 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 266.1±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.003637
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.482E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0869
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7985  (months      )
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2281
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0251
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3170 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.722E+006
      Log Koc:  6.435 

 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 = 3.877 (BCF = 7538)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+008  hours   (8.049E+006 days)
    Half-Life from Model Lake : 2.107E+009  hours   (8.78E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.0086          1.49         1000       
   Water     2.86            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 4.34e+003 hr

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