ChemSpider 2D Image | N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]-4-(2-methyl-2-propanyl)benzamide | C28H27NO5

N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID4154411

More details:

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

Benzamide, N-[3-(3,4-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-2-yl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[3-(3,4-Diméthoxyphényl)-4-oxo-4H-chromén-2-yl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-tert-butyl-N-[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-2-yl]benzamide
4-tert-butyl-N-[3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]benzamide
883953-43-3 [RN]
N-[3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl][4-(tert-butyl)phenyl]carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 129.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2006.83
    ACD/KOC (pH 5.5): 8045.16
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2006.83
    ACD/KOC (pH 7.4): 8045.15
    Polar Surface Area: 74 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 364.6±5.0 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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.02735
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035802 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -13.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9585
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3411
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3715
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  2.07E+006 
   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 =  71.7679 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  2.462E+005
      Log Koc:  5.391 

 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 = 2.688 (BCF = 487)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+012  hours   (5.811E+010 days)
    Half-Life from Model Lake : 1.521E+013  hours   (6.339E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000186        1.51         1000       
   Water     2               4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  27.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement