ChemSpider 2D Image | 8-Methyl-7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-(4-morpholinyl)-4H-chromen-4-one | C21H29N3O4

8-Methyl-7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-(4-morpholinyl)-4H-chromen-4-one

  • Molecular FormulaC21H29N3O4
  • Average mass387.473 Da
  • Monoisotopic mass387.215820 Da
  • ChemSpider ID3929992

More details:






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

4H-1-Benzopyran-4-one, 8-methyl-7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-(4-morpholinyl)- [ACD/Index Name]
8-Methyl-7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-(4-morpholinyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-Methyl-7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-(4-morpholinyl)-4H-chromen-4-one [ACD/IUPAC Name]
8-Méthyl-7-[2-(4-méthyl-1-pipérazinyl)éthoxy]-2-(4-morpholinyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-Methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(morpholin-4-yl)-4H-chromen-4-one
141308-25-0 [RN]
7-[2-(4-methylpiperazin-1-yl)ethoxy]-8-methyl-2-morpholinyl chromone
8-METHYL-7-(2-(4-METHYL-(PIPERAZIN-1-YL))ETHOXY)-2-(4-MORPHOLINYL)-4H-1-BENZOPYRAN-4-ONE
8-methyl-7-(2-(4-methyl-1-piperazinyl)ethoxy)-2-(4-morpholinyl)-4H-1-benzopyran-4-one
8-methyl-7-(2-(4-methylpiperazin-1-yl)ethoxy)-2-morpholino-4H-chromen-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 55.56
Polar Surface Area: 54 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 318.7±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.88E-008 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):  1.388e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 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]:  1.554E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0880
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5300  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3733  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2969
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.8400
 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):  5.17E-006 Pa (3.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.58 
       Octanol/air (Koa) model:  121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 644.6357 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.946 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.674999 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.031 Hrs
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.68
      Log Koc:  1.487 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+014  hours   (4.53E+012 days)
    Half-Life from Model Lake : 1.186E+015  hours   (4.942E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.12e-009       0.287        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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