ChemSpider 2D Image | 2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(4-morpholinyl)phenyl]acetamide | C22H21ClN2O5

2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(4-morpholinyl)phenyl]acetamide

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID1765004

More details:

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

2-[(6-Chlor-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(4-morpholinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(4-morpholinyl)phenyl]acetamide [ACD/IUPAC Name]
2-[(6-Chloro-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]-N-[4-(4-morpholinyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
2-(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yloxy)-N-(4-morpholin-4-yl-phenyl)-acetamide
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(4-morpholin-4-ylphenyl)acetamide
2-(6-chloro-4-methyl-2-oxochromen-7-yloxy)-N-(4-morpholin-4-ylphenyl)acetamide
2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(morpholin-4-yl)phenyl]acetamide
MFCD03483694

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 719.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 388.9±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 60.59
    ACD/KOC (pH 5.5): 488.08
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.29
    ACD/KOC (pH 7.4): 1355.76
    Polar Surface Area: 77 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 311.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  2.894
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.694E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3246
   Biowin2 (Non-Linear Model)     :   0.1506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8092  (months      )
   Biowin4 (Primary Survey Model) :   3.2774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2089
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2960
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 18.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  4.17E+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 = 192.3963 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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    :  1887
      Log Koc:  3.276 

 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 = 1.865 (BCF = 73.25)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.937E+013  hours   (1.64E+012 days)
    Half-Life from Model Lake : 4.295E+014  hours   (1.789E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.69e-005       0.803        1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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