ChemSpider 2D Image | 5-Ethyl-9-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one | C20H16O3

5-Ethyl-9-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID617168

More details:

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

5-Ethyl-9-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
5-Ethyl-9-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
5-Éthyl-9-méthyl-3-phényl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 5-ethyl-9-methyl-3-phenyl- [ACD/Index Name]
374759-89-4 [RN]
4-ethyl-9-methyl-6-phenyl-2H-furo[3,2-g]chromen-2-one
4-ethyl-9-methyl-6-phenylfurano[3,2-g]chromen-2-one
5-ethyl-9-methyl-3-phenylfuro[3,2-g]chromen-7-one
5-Ethyl-9-methyl-3-phenyl-furo[3,2-g]chromen-7-one
MFCD02059028

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

ZINC00095320 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.7±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1547.64
    ACD/KOC (pH 5.5): 6679.81
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1547.64
    ACD/KOC (pH 7.4): 6679.81
    Polar Surface Area: 39 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 251.1±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  0.2787
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043214 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9596
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3054
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  1.11E-005 Pa (8.3E-008 mm Hg)
  Log Koa (Koawin est  ): 10.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8670 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+005
      Log Koc:  5.262 

 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 = 3.464 (BCF = 2913)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8585  hours   (357.7 days)
    Half-Life from Model Lake :  9.38E+004  hours   (3908 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0286          1.15         1000       
   Water     7.9             900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  42.4            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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