ChemSpider 2D Image | 2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[3-(4-morpholinyl)propyl]propanamide | C23H32N2O5

2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[3-(4-morpholinyl)propyl]propanamide

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID4082630

More details:






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

2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[3-(4-morpholinyl)propyl]propanamid [German] [ACD/IUPAC Name]
2-[(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[3-(4-morpholinyl)propyl]propanamide [ACD/IUPAC Name]
2-[(7-Méthyl-2-oxo-4-propyl-2H-chromén-5-yl)oxy]-N-[3-(4-morpholinyl)propyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-[(7-methyl-2-oxo-4-propyl-2H-1-benzopyran-5-yl)oxy]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
2-(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yloxy)-N-(3-morpholin-4-yl-propyl)-propionamide
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[3-(morpholin-4-yl)propyl]propanamide
900282-55-5 [RN]
AC1NL5YE
AGN-PC-0LJ2R4
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 645.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±31.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 3.74
    ACD/KOC (pH 5.5): 30.73
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 103.99
    ACD/KOC (pH 7.4): 854.17
    Polar Surface Area: 77 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 362.9±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) =  1.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  592.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  255.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.56E-013  (Modified Grain method)
        Subcooled liquid VP: 1.17E-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):  128.4
           log Kow used: 1.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  27140 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 :   1.85E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.520E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.49  (KowWin est)
      Log Kaw used:  -13.121  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.611
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0336
       Biowin2 (Non-Linear Model)     :   0.0054
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0926  (months      )
       Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1566
       Biowin6 (MITI Non-Linear Model):   0.0166
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1245
     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):  1.56E-008 Pa (1.17E-010 mm Hg)
      Log Koa (Koawin est  ): 14.611
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  192 
           Octanol/air (Koa) model:  100 
       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 = 480.5970 E-12 cm3/molecule-sec
          Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.024 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    31.589998 E-17 cm3/molecule-sec
          Half-Life =     0.036 Days (at 7E11 mol/cm3)
          Half-Life =     52.239 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    :  905
          Log Koc:  2.957 
    
     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 = 0.449 (BCF = 2.815)
           log Kow used: 1.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.459E+011  hours   (2.691E+010 days)
        Half-Life from Model Lake : 7.046E+012  hours   (2.936E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.97  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       0.000222        0.331        1000       
       Water     34.9            1.44e+003    1000       
       Soil      65              2.88e+003    1000       
       Sediment  0.0892          1.3e+004     0          
         Persistence Time: 1.47e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement