ChemSpider 2D Image | 5,6-Dimethyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one | C17H18O3

5,6-Dimethyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID793136

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

5,6-Dimethyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
5,6-Dimethyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
5,6-Diméthyl-3-(2-méthyl-2-propanyl)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3-(1,1-dimethylethyl)-5,6-dimethyl- [ACD/Index Name]
3-tert-butyl-5,6-dimethyl-7H-furo[3,2-g]chromen-7-one
3-tert-butyl-5,6-dimethylfuro[3,2-g]chromen-7-one
3-tert-Butyl-5,6-dimethyl-furo[3,2-g]chromen-7-one
6-(tert-butyl)-3,4-dimethylfurano[3,2-g]chromen-2-one
858752-37-1 [RN]
AC1LIMME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00489026 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 402.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 197.1±27.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1427.49
    ACD/KOC (pH 5.5): 6304.36
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1427.49
    ACD/KOC (pH 7.4): 6304.36
    Polar Surface Area: 39 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 236.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.8638
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -3.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6091
   Biowin2 (Non-Linear Model)     :   0.8215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3460
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0104
 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):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 8.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8941 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 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    :  1.788E+004
      Log Koc:  4.252 

 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 = 3.198 (BCF = 1578)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      226.1  hours   (9.419 days)
    Half-Life from Model Lake :       2604  hours   (108.5 days)

 Removal In Wastewater Treatment:
    Total removal:              79.53  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.80  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00945         0.28         1000       
   Water     11.1            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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