ChemSpider 2D Image | N-(4-{[(4-Cyclohexylphenoxy)acetyl]amino}phenyl)-2-furamide | C25H26N2O4

N-(4-{[(4-Cyclohexylphenoxy)acetyl]amino}phenyl)-2-furamide

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID1124234

More details:

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

2-Furancarboxamide, N-[4-[[2-(4-cyclohexylphenoxy)acetyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[(4-Cyclohexylphenoxy)acetyl]amino}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-{[(4-Cyclohexylphenoxy)acetyl]amino}phenyl)-2-furamide [ACD/IUPAC Name]
N-(4-{[2-(4-Cyclohexylphénoxy)acétyl]amino}phényl)-2-furamide [French] [ACD/IUPAC Name]
430471-58-2 [RN]
Furan-2-carboxylic acid {4-[2-(4-cyclohexyl-phenoxy)-acetylamino]-phenyl}-amide
N-(4-{[(4-cyclohexylphenoxy)acetyl]amino}phenyl)furan-2-carboxamide
N-(4-{[2-(4-cyclohexylphenoxy)acetyl]amino}phenyl)-2-furamide
N-[4-[[2-(4-cyclohexylphenoxy)acetyl]amino]phenyl]furan-2-carboxamide
N-{4-[2-(4-CYCLOHEXYLPHENOXY)ACETAMIDO]PHENYL}FURAN-2-CARBOXAMIDE

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

ZINC01177229 [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: 580.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.9±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1007.11
    ACD/KOC (pH 5.5): 4911.27
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1007.20
    ACD/KOC (pH 7.4): 4911.66
    Polar Surface Area: 81 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 333.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-015  (Modified Grain method)
    Subcooled liquid VP: 3.86E-012 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):  0.04966
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.121E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1552
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0330  (months      )
   Biowin4 (Primary Survey Model) :   3.6634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8268
 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):  5.15E-010 Pa (3.86E-012 mm Hg)
  Log Koa (Koawin est  ): 16.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E+003 
       Octanol/air (Koa) model:  1.3E+004 
   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 =  83.5654 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 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    :  1.812E+005
      Log Koc:  5.258 

 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 = 3.515 (BCF = 3275)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.807E+009  hours   (3.67E+008 days)
    Half-Life from Model Lake : 9.608E+010  hours   (4.003E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0347          3.07         1000       
   Water     5.2             1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement