ChemSpider 2D Image | 8-[(Dimethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one | C20H21NO5

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

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1173960

More details:






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

4H-1-Benzopyran-4-one, 8-[(dimethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl- [ACD/Index Name]
8-[(Dimethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(Dimethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
8-[(Diméthylamino)méthyl]-7-hydroxy-3-(3-méthoxyphénoxy)-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-((dimethylamino)methyl)-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one
8-[(dimethylamino)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methylchromen-4-one
8-[(dimethylammonio)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-olate
844453-55-0 [RN]
8-Dimethylaminomethyl-7-hydroxy-3-(3-methoxy-phenoxy)-2-methyl-chromen-4-one
C20H21NO5
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 503.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.69
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.92
Polar Surface Area: 68 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 281.6±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-011  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  682.4
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.35 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 :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.572E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8915
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0185  (months      )
   Biowin4 (Primary Survey Model) :   3.2958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9141
 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):  1.07E-006 Pa (8.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  5.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.8214 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.307 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.045E+004
      Log Koc:  4.311 

 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 = 0.726 (BCF = 5.323)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+012  hours   (4.422E+010 days)
    Half-Life from Model Lake : 1.158E+013  hours   (4.824E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       8.08e-007       0.441        1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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