ChemSpider 2D Image | N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxybenzamide | C21H17NO5

N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxybenzamide

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID1215587

More details:






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

Benzamide, N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxy- [ACD/Index Name]
N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxybenzamide [ACD/IUPAC Name]
N-(5-Benzoyl-6-méthyl-2-oxo-2H-pyran-3-yl)-4-méthoxybenzamide [French] [ACD/IUPAC Name]
338404-96-9 [RN]
MFCD00139786 [MDL number]
N-(5-benzoyl-2-keto-6-methyl-pyran-3-yl)-4-methoxy-benzamide
N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methoxybenzenecarboxamide

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

Bionet1_000301 [DBID]
CDS1_001277 [DBID]
DivK1c_002317 [DBID]
MLS000543234 [DBID]
SMR000169203 [DBID]
ZINC01385280 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 566.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.86
    ACD/KOC (pH 5.5): 405.21
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.76
    ACD/KOC (pH 7.4): 403.94
    Polar Surface Area: 82 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 274.8±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) =  1.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  583.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  251.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.77E-013  (Modified Grain method)
        Subcooled liquid VP: 1.98E-010 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):  178.7
           log Kow used: 1.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  151.76 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.58E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.811E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.71  (KowWin est)
      Log Kaw used:  -12.570  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.280
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2257
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8177  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4954
       Biowin6 (MITI Non-Linear Model):   0.2095
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6472
     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):  2.64E-008 Pa (1.98E-010 mm Hg)
      Log Koa (Koawin est  ): 14.280
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  114 
           Octanol/air (Koa) model:  46.8 
       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 =  48.7934 E-12 cm3/molecule-sec
          Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.631 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
          Half-Life =     0.218 Days (at 7E11 mol/cm3)
          Half-Life =      5.224 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    :  1016
          Log Koc:  3.007 
    
     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 = -0.225 (BCF = 0.5963)
           log Kow used: 1.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.696E+011  hours   (7.067E+009 days)
        Half-Life from Model Lake :  1.85E+012  hours   (7.71E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.05  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.96  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       0.000534        2.62         1000       
       Water     28.7            900          1000       
       Soil      71.2            1.8e+003     1000       
       Sediment  0.0835          8.1e+003     0          
         Persistence Time: 1.28e+003 hr
    
    
    
    
                        

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