ChemSpider 2D Image | 5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N-phenyl-2-furamide | C22H23NO3

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

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID625810

More details:

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

2-Furancarboxamide, 5-[[4-(1,1-dimethylethyl)phenoxy]methyl]-N-phenyl- [ACD/Index Name]
5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N-phenyl-2-furamid [German] [ACD/IUPAC Name]
5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N-phenyl-2-furamide [ACD/IUPAC Name]
5-{[4-(2-Méthyl-2-propanyl)phénoxy]méthyl}-N-phényl-2-furamide [French] [ACD/IUPAC Name]
(5-{[4-(tert-butyl)phenoxy]methyl}(2-furyl))-N-benzamide
438475-22-0 [RN]
5-(4-tert-Butyl-phenoxymethyl)-furan-2-carboxylic acid phenylamide
5-[(4-tert-butylphenoxy)methyl]-N-phenyl-2-furamide
5-[(4-tert-butylphenoxy)methyl]-N-phenylfuran-2-carboxamide
AC1LES5Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15256985 [DBID]
ZINC00115596 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 435.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.5±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5271.07
    ACD/KOC (pH 5.5): 16059.32
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5271.09
    ACD/KOC (pH 7.4): 16059.35
    Polar Surface Area: 51 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 302.5±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.1206
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1245  (months      )
   Biowin4 (Primary Survey Model) :   3.4776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9656
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1526 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.022E+004
      Log Koc:  4.604 

 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 = 3.550 (BCF = 3552)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.296E+007  hours   (3.04E+006 days)
    Half-Life from Model Lake :  7.96E+008  hours   (3.317E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00213         1.89         1000       
   Water     4.07            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.19e+003 hr

    Click to predict properties on the Chemicalize site


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