ChemSpider 2D Image | 2-[(6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(4-morpholinyl)ethyl]propanamide | C20H25ClN2O5

2-[(6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(4-morpholinyl)ethyl]propanamide

  • Molecular FormulaC20H25ClN2O5
  • Average mass408.876 Da
  • Monoisotopic mass408.145203 Da
  • ChemSpider ID4094090

More details:

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

2-[(6-Chlor-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(4-morpholinyl)ethyl]propanamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(4-morpholinyl)ethyl]propanamide [ACD/IUPAC Name]
2-[(6-Chloro-3,4-diméthyl-2-oxo-2H-chromén-7-yl)oxy]-N-[2-(4-morpholinyl)éthyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-[(6-chloro-3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yloxy)-N-(2-morpholin-4-yl-ethyl)-propionamide
2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(2-morpholin-4-ylethyl)propanamide
2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(morpholin-4-yl)ethyl]propanamide
902014-71-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.5±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 8.35
    ACD/KOC (pH 5.5): 85.07
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 68.31
    ACD/KOC (pH 7.4): 696.30
    Polar Surface Area: 77 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 325.9±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  50.85
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6734 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.866E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3341
   Biowin2 (Non-Linear Model)     :   0.1906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8534  (months      )
   Biowin4 (Primary Survey Model) :   3.3062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2288
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1398
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  5.93E+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 = 215.9789 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  1601
      Log Koc:  3.204 

 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 = 0.855 (BCF = 7.162)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+014  hours   (4.654E+012 days)
    Half-Life from Model Lake : 1.218E+015  hours   (5.077E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       4.8e-007        0.246        1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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