ChemSpider 2D Image | MFCD02057813 | C20H16O3

MFCD02057813

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID617229

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

2,3,4-TRIMETHYL-9-PHENYL-7H-FURO(2,3-F)CHROMEN-7-ONE
2,3,4-Trimethyl-9-phenyl-7H-furo[2,3-f]chromen-7-on [German] [ACD/IUPAC Name]
2,3,4-Trimethyl-9-phenyl-7H-furo[2,3-f]chromen-7-one [ACD/IUPAC Name]
2,3,4-Triméthyl-9-phényl-7H-furo[2,3-f]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[2,3-f][1]benzopyran-7-one, 2,3,4-trimethyl-9-phenyl- [ACD/Index Name]
MFCD02057813
2,3,4-trimethyl-9-phenylfurano[2,3-f]chromen-7-one
2,3,4-trimethyl-9-phenylfuro[2,3-f]chromen-7-one
2,3,4-Trimethyl-9-phenyl-furo[2,3-f]chromen-7-one
345625-73-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00095425 [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: 505.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.4±26.8 °C
    Index of Refraction: 1.645
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1609.31
    ACD/KOC (pH 5.5): 6869.26
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1609.31
    ACD/KOC (pH 7.4): 6869.26
    Polar Surface Area: 39 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 245.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.208
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0689
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3303
   Biowin6 (MITI Non-Linear Model):   0.1050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5353
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.00675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3907 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+005
      Log Koc:  5.195 

 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 = 2.890 (BCF = 776.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.51E+004  hours   (1046 days)
    Half-Life from Model Lake : 2.739E+005  hours   (1.141E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0214          0.58         1000       
   Water     14.2            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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