ChemSpider 2D Image | 2-{4,8-Dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-morpholinyl)ethyl]acetamide | C23H30N2O5

2-{4,8-Dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-morpholinyl)ethyl]acetamide

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID6320929

More details:

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

2-{4,8-Dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-morpholinyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-{4,8-Dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-morpholinyl)ethyl]acetamide [ACD/IUPAC Name]
2-{4,8-Diméthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-2-oxo-2H-chromén-3-yl}-N-[2-(4-morpholinyl)éthyl]acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 4,8-dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-N-[2-(4-morpholinyl)ethyl]-2-oxo- [ACD/Index Name]
2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
904502-21-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 636.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.8±31.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 10.35
    ACD/KOC (pH 5.5): 96.15
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 93.59
    ACD/KOC (pH 7.4): 869.30
    Polar Surface Area: 77 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 358.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-013  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  21.75
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -15.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5685
   Biowin2 (Non-Linear Model)     :   0.7440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9727  (months      )
   Biowin4 (Primary Survey Model) :   3.3949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9589
 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):  1E-008 Pa (7.52E-011 mm Hg)
  Log Koa (Koawin est  ): 18.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  299 
       Octanol/air (Koa) model:  4.48E+005 
   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 = 283.9791 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.119 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 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    :  5447
      Log Koc:  3.736 

 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 = 1.156 (BCF = 14.32)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+014  hours   (1.44E+013 days)
    Half-Life from Model Lake : 3.769E+015  hours   (1.571E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       4.3e-007        0.228        1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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