ChemSpider 2D Image | N-{3-[2-(4-Methylphenyl)-2-oxoethoxy]phenyl}-2-furamide | C20H17NO4

N-{3-[2-(4-Methylphenyl)-2-oxoethoxy]phenyl}-2-furamide

  • Molecular FormulaC20H17NO4
  • Average mass335.353 Da
  • Monoisotopic mass335.115753 Da
  • ChemSpider ID1026099

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

2-Furancarboxamide, N-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]- [ACD/Index Name]
N-{3-[2-(4-Methylphenyl)-2-oxoethoxy]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{3-[2-(4-Methylphenyl)-2-oxoethoxy]phenyl}-2-furamide [ACD/IUPAC Name]
N-{3-[2-(4-Méthylphényl)-2-oxoéthoxy]phényl}-2-furamide [French] [ACD/IUPAC Name]
689743-18-8 [RN]
AC1LODQP
AGN-PC-0K260H
cid_743355
Furan-2-carboxylic acid [3-(2-oxo-2-p-tolyl-ethoxy)-phenyl]-amide
N-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/43077847 [DBID]
MLS000052557 [DBID]
SMR000082052 [DBID]
ZINC00993440 [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: 455.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.4±27.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.67
    ACD/KOC (pH 5.5): 1922.60
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.67
    ACD/KOC (pH 7.4): 1922.59
    Polar Surface Area: 69 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 267.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  11.73
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9914
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3412
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9055 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1574
      Log Koc:  3.197 

 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 = 0.994 (BCF = 9.868)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+010  hours   (5.957E+008 days)
    Half-Life from Model Lake :  1.56E+011  hours   (6.498E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.48e-005       1.4          1000       
   Water     9.67            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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