ChemSpider 2D Image | 9-Methyl-3,5-diphenyl-7H-furo[3,2-g]chromen-7-one | C24H16O3

9-Methyl-3,5-diphenyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC24H16O3
  • Average mass352.382 Da
  • Monoisotopic mass352.109955 Da
  • ChemSpider ID1535779

More details:

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

7H-Furo[3,2-g][1]benzopyran-7-one, 9-methyl-3,5-diphenyl- [ACD/Index Name]
9-Methyl-3,5-diphenyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-Methyl-3,5-diphenyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-Méthyl-3,5-diphényl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
25944-21-2 [RN]
9-methyl-3,5-diphenylfuro[3,2-g]chromen-7-one
9-Methyl-3,5-diphenyl-furo[3,2-g]chromen-7-one
9-methyl-4,6-diphenyl-2H-furo[3,2-g]chromen-2-one
9-methyl-4,6-diphenylfurano[3,2-g]chromen-2-one
AC1M0WJ8
More...

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

ZINC02439955 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 5.71
    ACD/BCF (pH 5.5): 12965.43
    ACD/KOC (pH 5.5): 30585.87
    ACD/LogD (pH 7.4): 5.71
    ACD/BCF (pH 7.4): 12965.43
    ACD/KOC (pH 7.4): 30585.87
    Polar Surface Area: 39 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 277.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-009 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):  0.1677
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.843E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0648
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1538
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1462
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5988 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.329 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.208E+006
      Log Koc:  6.344 

 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 = 3.405 (BCF = 2543)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.277E+005  hours   (1.782E+004 days)
    Half-Life from Model Lake : 4.665E+006  hours   (1.944E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0207          0.774        1000       
   Water     8.63            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  39.5            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement