ChemSpider 2D Image | N-Cyclohexyl-5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-2-furamide | C22H29NO3

N-Cyclohexyl-5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-2-furamide

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID863128

More details:

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

2-Furancarboxamide, N-cyclohexyl-5-[[4-(1,1-dimethylethyl)phenoxy]methyl]- [ACD/Index Name]
N-Cyclohexyl-5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-2-furamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-2-furamide [ACD/IUPAC Name]
N-Cyclohexyl-5-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-2-furamide [French] [ACD/IUPAC Name]
(5-{[4-(tert-butyl)phenoxy]methyl}(2-furyl))-N-cyclohexylcarboxamide
438466-70-7 [RN]
5-(4-TERT-BUTYLPHENOXYMETHYL)-N-CYCLOHEXYLFURAN-2-CARBOXAMIDE
5-[(4-tert-butylphenoxy)methyl]-N-cyclohexyl-2-furamide
5-[(4-tert-butylphenoxy)methyl]-N-cyclohexylfuran-2-carboxamide
AC1LKTSQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15363123 [DBID]
ZINC00115596 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.7±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5483.61
    ACD/KOC (pH 5.5): 16520.23
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5483.61
    ACD/KOC (pH 7.4): 16520.23
    Polar Surface Area: 51 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 320.4±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-010  (Modified Grain method)
    Subcooled liquid VP: 4.47E-008 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):  0.02421
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.7645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0892  (months      )
   Biowin4 (Primary Survey Model) :   3.4640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2673
 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):  5.96E-006 Pa (4.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3349 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.626E+004
      Log Koc:  4.559 

 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 = 4.146 (BCF = 1.4e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+007  hours   (4.22E+005 days)
    Half-Life from Model Lake : 1.105E+008  hours   (4.603E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00527         1.73         1000       
   Water     1.96            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.13e+003 hr

    Click to predict properties on the Chemicalize site


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