ChemSpider 2D Image | 3-(2-Methoxyphenyl)-2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-one | C21H20O4

3-(2-Methoxyphenyl)-2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-one

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID777790

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

3-(2-Methoxyphenyl)-2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-2-méthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-methoxyphenyl)-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2-methoxyphenyl)-2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]- [ACD/Index Name]
3-(2-methoxyphenyl)-2-methyl-7-((2-methylallyl)oxy)-4H-chromen-4-one
3-(2-Methoxy-phenyl)-2-methyl-7-(2-methyl-allyloxy)-chromen-4-one
3-(2-methoxyphenyl)-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
3-(2-methoxyphenyl)-2-methyl-7-(2-methylprop-2-enyloxy)chromen-4-one
3-(2-METHOXYPHENYL)-2-METHYL-7-[(2-METHYLPROP-2-EN-1-YL)OXY]CHROMEN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00464555 [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: 504.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 221.5±30.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1355.19
    ACD/KOC (pH 5.5): 6074.12
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1355.19
    ACD/KOC (pH 7.4): 6074.12
    Polar Surface Area: 45 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 289.7±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  0.121
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021979 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 :   4.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -7.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9900
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5354
   Biowin6 (MITI Non-Linear Model):   0.2693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0495
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.6990 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.956 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.449997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.762 Min
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.978E+004
      Log Koc:  4.474 

 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 = 2.780 (BCF = 602.5)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.632E+006  hours   (1.097E+005 days)
    Half-Life from Model Lake : 2.871E+007  hours   (1.196E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00306         0.272        1000       
   Water     5.6             900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  43.9            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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