ChemSpider 2D Image | 3-Hexyl-4-methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one | C25H28O3

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

  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID20202841

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 3-hexyl-4-methyl-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
3-Hexyl-4-methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-4-methyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-4-méthyl-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Hexyl-4-methyl-7-(3-phenyl-allyloxy)-chromen-2-one
3-hexyl-4-methyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
3-hexyl-4-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
461674-32-8 [RN]
7-((2E)-3-phenylprop-2-enyloxy)-3-hexyl-4-methylchromen-2-one
MFCD02932382

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 547.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 238.8±24.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.91
    ACD/LogD (pH 5.5): 7.35
    ACD/BCF (pH 5.5): 226599.25
    ACD/KOC (pH 5.5): 237066.05
    ACD/LogD (pH 7.4): 7.35
    ACD/BCF (pH 7.4): 226599.25
    ACD/KOC (pH 7.4): 237066.05
    Polar Surface Area: 36 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 346.0±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  0.001332
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026848 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 :   2.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.211E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1109
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.2808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1727
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1213 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.7213 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.986 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    95.549995 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   102.375000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.288 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.269 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.879E+005
      Log Koc:  5.948 

 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 = 3.962 (BCF = 9167)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4639  hours   (193.3 days)
    Half-Life from Model Lake : 5.077E+004  hours   (2115 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00967         0.251        1000       
   Water     3.85            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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