ChemSpider 2D Image | 3-[(Cyclohexylcarbonyl)amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide | C22H21FN2O3

3-[(Cyclohexylcarbonyl)amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC22H21FN2O3
  • Average mass380.412 Da
  • Monoisotopic mass380.153625 Da
  • ChemSpider ID5492682

More details:

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

2-Benzofurancarboxamide, 3-[(cyclohexylcarbonyl)amino]-N-(4-fluorophenyl)- [ACD/Index Name]
3-[(Cyclohexylcarbonyl)amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3-[(Cyclohexylcarbonyl)amino]-N-(4-fluorophényl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3-[(Cyclohexylcarbonyl)amino]-N-(4-fluorphenyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3-CYCLOHEXANEAMIDO-N-(4-FLUOROPHENYL)-1-BENZOFURAN-2-CARBOXAMIDE
C686-0725

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

NCGC00111570-01 [DBID]
ZINC04251628 [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: 522.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.71
ACD/KOC (pH 5.5): 5672.61
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1231.53
ACD/KOC (pH 7.4): 5671.79
Polar Surface Area: 71 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 285.0±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.24E-011 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):  0.2779
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -10.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1767
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8431  (months      )
   Biowin4 (Primary Survey Model) :   3.7232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0278
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6237
 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):  5.65E-009 Pa (4.24E-011 mm Hg)
  Log Koa (Koawin est  ): 15.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  531 
       Octanol/air (Koa) model:  973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7919 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+005
      Log Koc:  5.074 

 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 = 3.053 (BCF = 1131)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+009  hours   (1.039E+008 days)
    Half-Life from Model Lake :  2.72E+010  hours   (1.133E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0357          4.15         1000       
   Water     7.89            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  18.1            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement