ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide | C22H23NO5

N-(4-Methoxyphenyl)-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID920309

More details:

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

Acetamide, N-(4-methoxyphenyl)-2-[(8-methyl-2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-[(8-méthyl-2-oxo-4-propyl-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
500204-47-7 [RN]
MFCD03483671
N-(4-Methoxy-phenyl)-2-(8-methyl-2-oxo-4-propyl-2H-chromen-7-yloxy)-acetamide
N-(4-methoxyphenyl)-2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetamide
N-(4-methoxyphenyl)-2-(8-methyl-2-oxo-4-propylchromen-7-yloxy)acetamide

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

BAS 05291381 [DBID]
ZINC00793107 [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: 625.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.3±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.55
    ACD/KOC (pH 5.5): 2951.95
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.57
    ACD/KOC (pH 7.4): 2952.08
    Polar Surface Area: 74 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 310.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.5655
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.310E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -11.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2688
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6842
   Biowin6 (MITI Non-Linear Model):   0.4689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3030
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  4.42E+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 =  74.9277 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  4211
      Log Koc:  3.624 

 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 = 2.770 (BCF = 588.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.599E+010  hours   (1.083E+009 days)
    Half-Life from Model Lake : 2.835E+011  hours   (1.181E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0021          1.27         1000       
   Water     10.2            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  7.83            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement