ChemSpider 2D Image | 4-Ethyl-7-[(3-methoxybenzyl)oxy]-8-methyl-2H-chromen-2-one | C20H20O4

4-Ethyl-7-[(3-methoxybenzyl)oxy]-8-methyl-2H-chromen-2-one

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID773660

More details:

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

2H-1-Benzopyran-2-one, 4-ethyl-7-[(3-methoxyphenyl)methoxy]-8-methyl- [ACD/Index Name]
4-Ethyl-7-[(3-methoxybenzyl)oxy]-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Ethyl-7-[(3-methoxybenzyl)oxy]-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-Éthyl-7-[(3-méthoxybenzyl)oxy]-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-benzopyran-2-one,4-ethyl-7-[(3-methoxyphenyl)methoxy]-8-methyl-
374764-22-4 [RN]
4-Ethyl-7-(3-methoxy-benzyloxy)-8-methyl-chromen-2-one
4-ETHYL-7-[(3-METHOXYPHENYL)METHOXY]-8-METHYL-2H-CHROMEN-2-ONE
4-ethyl-7-[(3-methoxyphenyl)methoxy]-8-methylchromen-2-one
6629-68-1 [RN]

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

ZINC00457672 [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: 494.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 218.1±28.8 °C
    Index of Refraction: 1.575
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1794.78
    ACD/KOC (pH 5.5): 7427.08
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1794.78
    ACD/KOC (pH 7.4): 7427.08
    Polar Surface Area: 45 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 277.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.5044
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.747E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0858
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.4141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1735 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.606E+004
      Log Koc:  4.206 

 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 = 3.125 (BCF = 1335)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+005  hours   (9742 days)
    Half-Life from Model Lake : 2.551E+006  hours   (1.063E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0278          1.05         1000       
   Water     11.2            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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