ChemSpider 2D Image | 5-Butyl-9-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one | C20H24O3

5-Butyl-9-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID1383006

More details:

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

5-Butyl-9-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
5-Butyl-9-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
5-Butyl-9-méthyl-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, 5-butyl-3-(1,1-dimethylethyl)-9-methyl- [ACD/Index Name]
5-butyl-3-tert-butyl-9-methyl-7H-furo[3,2-g]chromen-7-one
5-butyl-3-tert-butyl-9-methylfuro[3,2-g]chromen-7-one
5-Butyl-3-tert-butyl-9-methyl-furo[3,2-g]chromen-7-one
6-(tert-butyl)-4-butyl-9-methylfurano[3,2-g]chromen-2-one
858751-22-1 [RN]
AC1LXAIL
More...

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

ZINC02091510 [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: 443.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.2±25.4 °C
    Index of Refraction: 1.555
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10457.23
    ACD/KOC (pH 5.5): 26223.33
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10457.23
    ACD/KOC (pH 7.4): 26223.33
    Polar Surface Area: 39 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 285.5±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  0.02721
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.245E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -3.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7522
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4080
   Biowin6 (MITI Non-Linear Model):   0.1537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  0.000111 Pa (8.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6973 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.175E+005
      Log Koc:  5.070 

 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 = 4.333 (BCF = 2.151e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.2  hours   (6.174 days)
    Half-Life from Model Lake :       1765  hours   (73.53 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0166          1.02         1000       
   Water     2.59            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement