ChemSpider 2D Image | 7-Hydroxy-3-(4-methoxy-phenoxy)-2-methyl-8-morpholin-4-ylmethyl-chromen-4-one | C22H23NO6

7-Hydroxy-3-(4-methoxy-phenoxy)-2-methyl-8-morpholin-4-ylmethyl-chromen-4-one

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID1162818

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(4-morpholinylmethyl)- [ACD/Index Name]
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(4-morpholinylmethyl)-1-benzopyran-4-one
7-Hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(4-morpholinylmethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(4-morpholinylmethyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphénoxy)-2-méthyl-8-(4-morpholinylméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(morpholin-4-ylmethyl)-4H-chromen-4-one
7-Hydroxy-3-(4-methoxy-phenoxy)-2-methyl-8-morpholin-4-ylmethyl-chromen-4-one
3-(4-methoxyphenoxy)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-4H-chromen-7-olate
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(morpholin-4-ylmethyl)chromen-4-one
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(morpholinomethyl)-4H-chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551736 [DBID]
SMR000145661 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 297.8±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 14.56
    ACD/KOC (pH 5.5): 153.10
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 6.89
    ACD/KOC (pH 7.4): 72.45
    Polar Surface Area: 77 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 302.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-014  (Modified Grain method)
    Subcooled liquid VP: 6.4E-012 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):  38.62
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.7 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 :   9.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0877
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0700  (months      )
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2916
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7983
 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):  8.53E-010 Pa (6.4E-012 mm Hg)
  Log Koa (Koawin est  ): 16.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+003 
       Octanol/air (Koa) model:  1.11E+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 = 336.9672 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.854 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.042503 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.902 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    :  10
      Log Koc:  1.000 

 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 = 1.027 (BCF = 10.64)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+013  hours   (5.19E+011 days)
    Half-Life from Model Lake : 1.359E+014  hours   (5.662E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000128        0.262        1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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