ChemSpider 2D Image | N,N-Diethyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide | C23H25NO5

N,N-Diethyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID915020

More details:

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

Acetamide, N,N-diethyl-2-[[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
N,N-Diethyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamid [German] [ACD/IUPAC Name]
N,N-Diethyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-{[4-(4-méthoxyphényl)-8-méthyl-2-oxo-2H-chromén-7-yl]oxy}acétamide [French] [ACD/IUPAC Name]
433700-17-5 [RN]
MFCD03146658
N,N-diethyl-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
N,N-diethyl-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yloxy]acetamide

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

BAS 04198019 [DBID]
ZINC00780103 [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: 582.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.2±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 552.43
    ACD/KOC (pH 5.5): 3195.42
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 552.43
    ACD/KOC (pH 7.4): 3195.42
    Polar Surface Area: 65 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 330.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-009 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):  13.74
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -10.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.9518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4040
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4818
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 13.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  4.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.9131 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.760 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.045002 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.783 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3650
      Log Koc:  3.562 

 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 = 1.443 (BCF = 27.7)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+009  hours   (5.608E+007 days)
    Half-Life from Model Lake : 1.468E+010  hours   (6.118E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00443         0.372        1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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