ChemSpider 2D Image | 3-(2,4-Dimethoxyphenyl)-7-methoxy-4-methyl-2H-chromen-2-one | C19H18O5

3-(2,4-Dimethoxyphenyl)-7-methoxy-4-methyl-2H-chromen-2-one

  • Molecular FormulaC19H18O5
  • Average mass326.343 Da
  • Monoisotopic mass326.115417 Da
  • ChemSpider ID4025122

More details:

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

2H-1-Benzopyran-2-one, 3-(2,4-dimethoxyphenyl)-7-methoxy-4-methyl- [ACD/Index Name]
3-(2,4-Dimethoxyphenyl)-7-methoxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(2,4-Dimethoxyphenyl)-7-methoxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
3-(2,4-Diméthoxyphényl)-7-méthoxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
554430-78-3 [RN]
2H-1-Benzopyran-2-one,3-(2,4-dimethoxyphenyl)-7-methoxy-4-methyl-
3-(2,4-dimethoxyphenyl)-7-methoxy-4-methylchromen-2-one
MFCD06766304

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

ZINC06623719 [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: 516.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 228.7±30.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 728.28
    ACD/KOC (pH 5.5): 3894.34
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 728.28
    ACD/KOC (pH 7.4): 3894.34
    Polar Surface Area: 54 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 269.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  2.889
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46065 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.640E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1621
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8372  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7216
   Biowin6 (MITI Non-Linear Model):   0.5786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6511
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.1248 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+004
      Log Koc:  4.187 

 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 = 2.431 (BCF = 270)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+007  hours   (4.363E+005 days)
    Half-Life from Model Lake : 1.142E+008  hours   (4.76E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00249         0.145        1000       
   Water     13.2            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  3.68            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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