ChemSpider 2D Image | 8-Diethylaminomethyl-7-hydroxy-3-(2-methoxy-phenoxy)-chromen-4-one | C21H23NO5

8-Diethylaminomethyl-7-hydroxy-3-(2-methoxy-phenoxy)-chromen-4-one

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID1170576

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

4H-1-Benzopyran-4-one, 8-[(diethylamino)methyl]-7-hydroxy-3-(2-methoxyphenoxy)- [ACD/Index Name]
8-[(Diethylamino)methyl]-7-hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(Diethylamino)methyl]-7-hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
8-[(Diéthylamino)méthyl]-7-hydroxy-3-(2-méthoxyphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-Diethylaminomethyl-7-hydroxy-3-(2-methoxy-phenoxy)-chromen-4-one
8-((diethylamino)methyl)-7-hydroxy-3-(2-methoxyphenoxy)-4H-chromen-4-one
8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenoxy)chromen-4-one
8-(diethylaminomethyl)-7-hydroxy-3-(2-methoxyphenoxy)chromone
8-[(diethylamino)methyl]-7-hydroxy-3-(2-methoxyphenoxy)chromen-4-one
8-[(diethylammonio)methyl]-3-(2-methoxyphenoxy)-4-oxo-4H-chromen-7-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551735 [DBID]
SMR000145660 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.87
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.41
    Polar Surface Area: 68 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 296.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  658.7
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.167 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 :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8848
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9875  (months      )
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.1046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8561
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 16.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  3.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.7778 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.785 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.715E+004
      Log Koc:  4.673 

 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 = 0.663 (BCF = 4.604)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.701E+011  hours   (4.042E+010 days)
    Half-Life from Model Lake : 1.058E+013  hours   (4.41E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       2.07e-006       0.704        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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