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

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

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID699377

More details:

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

2H-1-Benzopyran-2-one, 4-(4-methoxyphenyl)-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
4-(4-Methoxyphenyl)-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-7-[(3-méthyl-2-butén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
384360-71-8 [RN]
4-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
4-(4-methoxyphenyl)-7-(3-methylbut-2-enyloxy)chromen-2-one
4-(4-Methoxy-phenyl)-7-(3-methyl-but-2-enyloxy)-chromen-2-one
4-(4-methoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
4-(4-METHOXYPHENYL)-7-[(3-METHYLBUT-2-EN-1-YL)OXY]CHROMEN-2-ONE
More...

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

ZINC00305551 [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: 508.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 223.4±30.2 °C
    Index of Refraction: 1.584
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2228.10
    ACD/KOC (pH 5.5): 8670.58
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2228.10
    ACD/KOC (pH 7.4): 8670.58
    Polar Surface Area: 45 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 286.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.204
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20559 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0254
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5661
   Biowin6 (MITI Non-Linear Model):   0.3300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3362
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.0471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.1818 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.197 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.769E+004
      Log Koc:  4.442 

 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 = 2.720 (BCF = 525.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.059E+005  hours   (1.275E+004 days)
    Half-Life from Model Lake : 3.338E+006  hours   (1.391E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0123          0.32         1000       
   Water     15.2            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  9.97            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement