ChemSpider 2D Image | 2,3,4,8,9-Pentamethyl-7H-furo[2,3-f]chromen-7-one | C16H16O3

2,3,4,8,9-Pentamethyl-7H-furo[2,3-f]chromen-7-one

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID792807

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

2,3,4,8,9-Pentamethyl-7H-furo[2,3-f]chromen-7-on [German] [ACD/IUPAC Name]
2,3,4,8,9-Pentamethyl-7H-furo[2,3-f]chromen-7-one [ACD/IUPAC Name]
2,3,4,8,9-Pentaméthyl-7H-furo[2,3-f]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[2,3-f][1]benzopyran-7-one, 2,3,4,8,9-pentamethyl- [ACD/Index Name]
2,3,4,8,9-pentamethylfurano[2,3-f]chromen-7-one
2,3,4,8,9-pentamethylfuro[2,3-f]chromen-7-one
2,3,4,8,9-Pentamethyl-furo[2,3-f]chromen-7-one
858740-70-2 [RN]
AC1LILU2
AGN-PC-0JXWDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00488548 [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: 426.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.5±25.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 802.91
    ACD/KOC (pH 5.5): 4176.03
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 802.91
    ACD/KOC (pH 7.4): 4176.03
    Polar Surface Area: 39 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 218.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-007  (Modified Grain method)
    Subcooled liquid VP: 6.32E-006 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):  1.754
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -4.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9637
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4268
   Biowin6 (MITI Non-Linear Model):   0.2064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3620
 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):  0.000843 Pa (6.32E-006 mm Hg)
  Log Koa (Koawin est  ): 8.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9145 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+004
      Log Koc:  4.054 

 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 = 2.992 (BCF = 982.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        422  hours   (17.58 days)
    Half-Life from Model Lake :       4737  hours   (197.4 days)

 Removal In Wastewater Treatment:
    Total removal:              69.97  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00927         0.246        1000       
   Water     13.4            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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