ChemSpider 2D Image | 2-(5-Methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide | C23H25NO5

2-(5-Methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID4053811

More details:

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

2-(5-Methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(5-Methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(5-Méthoxy-4,7-diméthyl-2-oxo-2H-chromén-3-yl)-N-[2-(4-méthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4,7-dimethyl-2-oxo- [ACD/Index Name]
2-(5-Methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
853897-23-1 [RN]

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

ZINC04089389 [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: 647.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.4±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 959.01
    ACD/KOC (pH 5.5): 4742.30
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 959.01
    ACD/KOC (pH 7.4): 4742.30
    Polar Surface Area: 74 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 334.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  1.287
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3168
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1453  (months      )
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5316
   Biowin6 (MITI Non-Linear Model):   0.2511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4568
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  2.49E+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 = 133.1221 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 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    :  3.13E+004
      Log Koc:  4.496 

 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 = 2.370 (BCF = 234.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.933E+011  hours   (2.056E+010 days)
    Half-Life from Model Lake : 5.382E+012  hours   (2.242E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000153        0.267        1000       
   Water     8.6             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.52            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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