ChemSpider 2D Image | 5-[(2-Methoxybenzyl)oxy]-3,4,7-trimethyl-2H-chromen-2-one | C20H20O4

5-[(2-Methoxybenzyl)oxy]-3,4,7-trimethyl-2H-chromen-2-one

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID792817

More details:

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

2H-1-Benzopyran-2-one, 5-[(2-methoxyphenyl)methoxy]-3,4,7-trimethyl- [ACD/Index Name]
5-[(2-Methoxybenzyl)oxy]-3,4,7-trimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5-[(2-Methoxybenzyl)oxy]-3,4,7-trimethyl-2H-chromen-2-one [ACD/IUPAC Name]
5-[(2-Méthoxybenzyl)oxy]-3,4,7-triméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5-(2-Methoxy-benzyloxy)-3,4,7-trimethyl-chromen-2-one
5-[(2-methoxyphenyl)methoxy]-3,4,7-trimethylchromen-2-one
670244-51-6 [RN]
MFCD03661372

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

ZINC00488569 [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: 500.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 220.6±30.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2593.33
    ACD/KOC (pH 5.5): 9665.75
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2593.33
    ACD/KOC (pH 7.4): 9665.75
    Polar Surface Area: 45 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 278.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.4517
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.683
      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)    :   0.5176
   Biowin6 (MITI Non-Linear Model):   0.3131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1736
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0664 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.402E+004
      Log Koc:  4.147 

 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 = 3.169 (BCF = 1475)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+005  hours   (8259 days)
    Half-Life from Model Lake : 2.162E+006  hours   (9.01E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00849         0.269        1000       
   Water     11.4            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  27.1            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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