ChemSpider 2D Image | 4-Methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one | C19H16O3

4-Methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID1697027

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
4-Methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
143882-59-1 [RN]
2H-1-BENZOPYRAN-2-ONE, 4-METHYL-7-[(3-PHENYL-2-PROPENYL)OXY]-, (E)-
4-Methyl-7-(3-phenyl-allyloxy)-chromen-2-one
4-methyl-7-[(3-phenyl-2-propen-1-yl)oxy]-2H-chromen-2-one
4-METHYL-7-[(E)-3-PHENYLPROP-2-ENOXY]CHROMEN-2-ONE
4-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02956510 [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: 493.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 213.2±23.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 740.04
    ACD/KOC (pH 5.5): 3939.24
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 740.04
    ACD/KOC (pH 7.4): 3939.24
    Polar Surface Area: 36 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 244.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  1.555
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21154 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 :   3.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.308E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0426
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.3431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3665
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 10.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.00661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3322 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.9322 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.474998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.343 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.353E+004
      Log Koc:  4.372 

 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 = 2.854 (BCF = 715)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.641E+004  hours   (1101 days)
    Half-Life from Model Lake : 2.883E+005  hours   (1.201E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.03            0.838        1000       
   Water     14.2            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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