ChemSpider 2D Image | 9-Ethyl-4-methyl-8-(4-methylbenzoyl)-2H-furo[2,3-h]chromen-2-one | C22H18O4

9-Ethyl-4-methyl-8-(4-methylbenzoyl)-2H-furo[2,3-h]chromen-2-one

  • Molecular FormulaC22H18O4
  • Average mass346.376 Da
  • Monoisotopic mass346.120514 Da
  • ChemSpider ID611394

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

2H-Furo[2,3-h]-1-benzopyran-2-one, 9-ethyl-4-methyl-8-(4-methylbenzoyl)- [ACD/Index Name]
9-Ethyl-4-methyl-8-(4-methylbenzoyl)-2H-furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
9-Ethyl-4-methyl-8-(4-methylbenzoyl)-2H-furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
9-Éthyl-4-méthyl-8-(4-méthylbenzoyl)-2H-furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
1-ethyl-6-methyl-2-[(4-methylphenyl)carbonyl]furano[2,3-h]chromen-8-one
298686-59-6 [RN]
9-ethyl-4-methyl-8-(4-methylbenzoyl)furo[2,3-h]chromen-2-one
9-Ethyl-4-methyl-8-(4-methyl-benzoyl)-furo[2,3-h]chromen-2-one
9-ethyl-4-methyl-8-[(4-methylphenyl)carbonyl]-2H-furo[2,3-h]chromen-2-one
AC1LDU69
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2149/0090242 [DBID]
AG-205/13358081 [DBID]
ZINC00082519 [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: 559.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.1±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 950.71
    ACD/KOC (pH 5.5): 4712.89
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 950.71
    ACD/KOC (pH 7.4): 4712.89
    Polar Surface Area: 57 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 279.2±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  1.248
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8730
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1811
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6389
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 11.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  0.0418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4058 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.279999 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.279 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.098E+004
      Log Koc:  4.491 

 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 = 1.812 (BCF = 64.88)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.384E+005  hours   (1.41E+004 days)
    Half-Life from Model Lake : 3.692E+006  hours   (1.538E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0137          0.341        1000       
   Water     15.8            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  8.4             8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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