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ChemSpider 2D Image | 6-Benzyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one | C21H18O3

6-Benzyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID747033

More details:

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

6-Benzyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-Benzyl-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-Benzyl-3,5,9-triméthyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3,5,9-trimethyl-6-(phenylmethyl)- [ACD/Index Name]
374706-78-2 [RN]
3-benzyl-4,6,9-trimethyl-2H-furo[3,2-g]chromen-2-one
4,6,9-trimethyl-3-benzylfurano[3,2-g]chromen-2-one
6-benzyl-3,5,9-trimethylfuro[3,2-g]chromen-7-one
6-Benzyl-3,5,9-trimethyl-furo[3,2-g]chromen-7-one
AC1LH09M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00407873 [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: 503.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8918.56
    ACD/KOC (pH 5.5): 23399.72
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8918.56
    ACD/KOC (pH 7.4): 23399.72
    Polar Surface Area: 39 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 260.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.07855
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0623
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3868
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.0336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3633 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.887E+005
      Log Koc:  5.460 

 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 = 3.886 (BCF = 7687)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6411  hours   (267.1 days)
    Half-Life from Model Lake : 7.009E+004  hours   (2920 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00521         0.265        1000       
   Water     4.28            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  59.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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