ChemSpider 2D Image | 2-[(3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamide | C27H25NO4

2-[(3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1088213

More details:

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

2-[(3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[(3-Benzyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(2,6-dimethylphenyl)-2-[[4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
2-(3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-N-(2,6-dimethyl-phenyl)-acetamide
2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-N-(2,6-dimethylphenyl)acetamide
MFCD04213269
N-(2,6-dimethylphenyl)-2-[4-methyl-2-oxo-3-benzylchromen-7-yloxy]acetamide

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

MLS000579833 [DBID]
SMR000199071 [DBID]
ZINC01120951 [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: 648.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.2±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 123.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10376.50
    ACD/KOC (pH 5.5): 26077.07
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10378.14
    ACD/KOC (pH 7.4): 26081.20
    Polar Surface Area: 65 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 345.4±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-015  (Modified Grain method)
    Subcooled liquid VP: 5.7E-012 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):  0.0873
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.735E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3524
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0798  (months      )
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2734
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1324
 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):  7.6E-010 Pa (5.7E-012 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+003 
       Octanol/air (Koa) model:  1.34E+004 
   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 =  88.4694 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.912E+005
      Log Koc:  5.282 

 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 = 3.243 (BCF = 1752)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+010  hours   (8.564E+008 days)
    Half-Life from Model Lake : 2.242E+011  hours   (9.342E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.00525         0.28         1000       
   Water     7.9             1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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