ChemSpider 2D Image | 6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone | C20H20O5

6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID169313

More details:






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

4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
6,7-Dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-4H-chromen-4-one [ACD/IUPAC Name]
6,7-Diméthoxy-2-[2-(4-méthoxyphényl)éthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
117596-92-6 [RN]
137318-80-0 [RN]
6,7-Dimethoxy-2-(4-methoxyphenethyl)-4H-chromen-4-one
6,7-Dimethoxy-2-[2-(4'-methoxyphenyl)ethyl]chromone
DMPEC

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 225.1±30.2 °C
Index of Refraction: 1.570
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.70
ACD/KOC (pH 5.5): 2387.71
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.70
ACD/KOC (pH 7.4): 2387.71
Polar Surface Area: 54 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 285.4±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.91E-007 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):  1.776
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1746
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1172  (months      )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6486
   Biowin6 (MITI Non-Linear Model):   0.4840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1756
 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):  5.21E-005 Pa (3.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2014 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.499E+004
      Log Koc:  4.544 

 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 = 1.706 (BCF = 50.87)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.858E+007  hours   (1.607E+006 days)
    Half-Life from Model Lake : 4.208E+008  hours   (1.754E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000485        0.891        1000       
   Water     8.28            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.23            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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