ChemSpider 2D Image | 7-(Allyloxy)-3-(2-methoxyphenyl)-4H-chromen-4-one | C19H16O4

7-(Allyloxy)-3-(2-methoxyphenyl)-4H-chromen-4-one

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID1278971

More details:






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

4H-1-Benzopyran-4-one, 3-(2-methoxyphenyl)-7-(2-propen-1-yloxy)- [ACD/Index Name]
7-(Allyloxy)-3-(2-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-(Allyloxy)-3-(2-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-(Allyloxy)-3-(2-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-METHOXYPHENYL)-7-(PROP-2-EN-1-YLOXY)-4H-CHROMEN-4-ONE
3-(2-METHOXYPHENYL)-7-(PROP-2-EN-1-YLOXY)CHROMEN-4-ONE
3-(2-methoxyphenyl)-7-prop-2-enoxychromen-4-one
3-(2-methoxyphenyl)-7-prop-2-enyloxychromen-4-one
303121-65-5 [RN]

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

BIM-0002007.P001 [DBID]
CBMicro_001974 [DBID]
ZINC01782013 [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: 488.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 217.0±28.8 °C
    Index of Refraction: 1.593
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 565.09
    ACD/KOC (pH 5.5): 3247.64
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.09
    ACD/KOC (pH 7.4): 3247.64
    Polar Surface Area: 45 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 255.4±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) =  4.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  429.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.31E-008  (Modified Grain method)
        Subcooled liquid VP: 1.58E-006 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):  1.527
           log Kow used: 4.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.088456 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 :   1.66E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.411E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.52  (KowWin est)
      Log Kaw used:  -8.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.688
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0033
       Biowin2 (Non-Linear Model)     :   0.9928
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3209  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6304
       Biowin6 (MITI Non-Linear Model):   0.4576
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0374
     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):  0.000211 Pa (1.58E-006 mm Hg)
      Log Koa (Koawin est  ): 12.688
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0142 
           Octanol/air (Koa) model:  1.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.34 
           Mackay model           :  0.533 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 263.2420 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.255 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    11.700000 E-17 cm3/molecule-sec
          Half-Life =     0.098 Days (at 7E11 mol/cm3)
          Half-Life =      2.351 Hrs
       Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.165E+004
          Log Koc:  4.066 
    
     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 = 1.937 (BCF = 86.51)
           log Kow used: 4.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.193E+006  hours   (2.581E+005 days)
        Half-Life from Model Lake : 6.756E+007  hours   (2.815E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              57.08  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    56.55  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       0.00176         0.689        1000       
       Water     10.3            900          1000       
       Soil      81.6            1.8e+003     1000       
       Sediment  8.08            8.1e+003     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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