ChemSpider 2D Image | N-[3-(2-Oxo-2-phenylethoxy)phenyl]-2-furamide | C19H15NO4

N-[3-(2-Oxo-2-phenylethoxy)phenyl]-2-furamide

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID559793

More details:

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

2-Furancarboxamide, N-[3-(2-oxo-2-phenylethoxy)phenyl]- [ACD/Index Name]
N-[3-(2-Oxo-2-phenylethoxy)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[3-(2-Oxo-2-phenylethoxy)phenyl]-2-furamide [ACD/IUPAC Name]
N-[3-(2-Oxo-2-phényléthoxy)phényl]-2-furamide [French] [ACD/IUPAC Name]
669756-68-7 [RN]
Furan-2-carboxylic acid [3-(2-oxo-2-phenyl-ethoxy)-phenyl]-amide
N-(3-phenacyloxyphenyl)furan-2-carboxamide
N-[3-(2-oxo-2-phenylethoxy)phenyl]furan-2-carboxamide

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

AK-918/42293935 [DBID]
BAS 07211525 [DBID]
MLS000034304 [DBID]
SMR000014268 [DBID]
TimTec1_007676 [DBID]
ZINC00807252 [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: 437.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.5±25.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.40
    ACD/KOC (pH 5.5): 1546.32
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.40
    ACD/KOC (pH 7.4): 1546.31
    Polar Surface Area: 69 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 251.0±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  41.72
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0715
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.1373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8467
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  48.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9067 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 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    :  971.6
      Log Koc:  2.988 

 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 = 0.573 (BCF = 3.739)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+010  hours   (6.431E+008 days)
    Half-Life from Model Lake : 1.684E+011  hours   (7.016E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       2.55e-005       1.43         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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