ChemSpider 2D Image | 8-[(Diethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one | C22H25NO5

8-[(Diethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one

  • Molecular FormulaC22H25NO5
  • Average mass383.438 Da
  • Monoisotopic mass383.173279 Da
  • ChemSpider ID1170552

More details:

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

4H-1-Benzopyran-4-one, 8-[(diethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl- [ACD/Index Name]
8-[(Diethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(Diethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
8-[(Diéthylamino)méthyl]-7-hydroxy-3-(3-méthoxyphénoxy)-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-((diethylamino)methyl)-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one
8-(diethylaminomethyl)-7-hydroxy-3-(3-methoxyphenoxy)-2-methylchromen-4-one
8-[(diethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methylchromen-4-one
8-[(diethylammonio)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-olate
8-[(diethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
848764-69-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 271.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.94
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 2.02
    ACD/KOC (pH 7.4): 11.72
    Polar Surface Area: 68 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 314.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  66.68
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9565  (months      )
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8621
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  2.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.9987 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.196 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.636E+004
      Log Koc:  4.883 

 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 = 1.482 (BCF = 30.37)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.299E+011  hours   (2.625E+010 days)
    Half-Life from Model Lake : 6.872E+012  hours   (2.863E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       5.82e-006       0.43         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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