ChemSpider 2D Image | N-[2-(Cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2-furamide | C25H24F2N2O3

N-[2-(Cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2-furamide

  • Molecular FormulaC25H24F2N2O3
  • Average mass438.466 Da
  • Monoisotopic mass438.175507 Da
  • ChemSpider ID2442518

More details:

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

2-Furancarboxamide, N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)- [ACD/Index Name]
N-[2-(Cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2-furamide [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-1-(4-fluorophényl)-2-oxoéthyl]-N-(2-fluorophényl)-2-furamide [French] [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-1-(4-fluorphenyl)-2-oxoethyl]-N-(2-fluorphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-CYCLOHEXYL-2-(4-FLUOROPHENYL)-2-[N-(2-FLUOROPHENYL)-1-(FURAN-2-YL)FORMAMIDO]ACETAMIDE
N-CYCLOHEXYL-2-(4-FLUOROPHENYL)-2-[N-(2-FLUOROPHENYL)-1-FURAN-2-YLFORMAMIDO]ACETAMIDE

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

ASN 04884369 [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: 623.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.6±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.85
ACD/KOC (pH 5.5): 2160.96
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.85
ACD/KOC (pH 7.4): 2160.96
Polar Surface Area: 63 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 337.8±5.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  0.06706
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.678E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6609
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3079  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1126
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8769
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 13.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6139 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.421E+005
      Log Koc:  5.153 

 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 = 3.285 (BCF = 1926)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+007  hours   (9.712E+005 days)
    Half-Life from Model Lake : 2.543E+008  hours   (1.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0204          3.44         1000       
   Water     3.61            4.32e+003    1000       
   Soil      71              8.64e+003    1000       
   Sediment  25.4            3.89e+004    0          
     Persistence Time: 6.6e+003 hr

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