ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one | C18H16O5

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

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID4537962

More details:

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

2H-1-Benzopyran-2-one, 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-7-hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-coumarin
3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-methylcoumarin
548764-47-2 [RN]
MFCD02660672 [MDL number]

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

ZINC00057795 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 192.7±23.6 °C
    Index of Refraction: 1.607
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.43
    ACD/KOC (pH 5.5): 1775.17
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 181.69
    ACD/KOC (pH 7.4): 1324.96
    Polar Surface Area: 65 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 243.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  110.8
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.532E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1527
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8200  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.4671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6334
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2379 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7966
      Log Koc:  3.901 

 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 = 1.601 (BCF = 39.94)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.813E+009  hours   (2.422E+008 days)
    Half-Life from Model Lake : 6.341E+010  hours   (2.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       8.83e-005       0.159        1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.289           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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