ChemSpider 2D Image | N-(4-Methylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide | C24H19NO4

N-(4-Methylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

  • Molecular FormulaC24H19NO4
  • Average mass385.412 Da
  • Monoisotopic mass385.131409 Da
  • ChemSpider ID1385367

More details:

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

Acetamide, N-(4-methylphenyl)-2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-(4-Methylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-2-[(2-oxo-4-phényl-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
2-(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-N-p-tolyl-acetamide
706771-35-9 [RN]
N-(4-methylphenyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
N-(4-methylphenyl)-2-(2-oxo-4-phenylchromen-7-yloxy)acetamide
N-(4-METHYLPHENYL)-2-[(2-OXO-4-PHENYLCHROMEN-7-YL)OXY]ACETAMIDE

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

ZINC02095762 [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: 650.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.4±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2331.74
    ACD/KOC (pH 5.5): 8957.32
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2331.79
    ACD/KOC (pH 7.4): 8957.52
    Polar Surface Area: 65 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 297.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 4.41E-011 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):  1.914
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2631
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4268
   Biowin6 (MITI Non-Linear Model):   0.1494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7282
 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):  5.88E-009 Pa (4.41E-011 mm Hg)
  Log Koa (Koawin est  ): 16.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  510 
       Octanol/air (Koa) model:  3.6E+003 
   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 =  72.7288 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  3.715E+004
      Log Koc:  4.570 

 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 = 2.270 (BCF = 186.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.499E+010  hours   (3.958E+009 days)
    Half-Life from Model Lake : 1.036E+012  hours   (4.318E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00295         0.834        1000       
   Water     11.6            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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