ChemSpider 2D Image | 8-Methyl-11-(2-methyl-2-propanyl)-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-one | C21H24O3

8-Methyl-11-(2-methyl-2-propanyl)-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-one

  • Molecular FormulaC21H24O3
  • Average mass324.414 Da
  • Monoisotopic mass324.172546 Da
  • ChemSpider ID793453

More details:

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

8-Methyl-11-(2-methyl-2-propanyl)-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-on [German] [ACD/IUPAC Name]
8-Methyl-11-(2-methyl-2-propanyl)-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-one [ACD/IUPAC Name]
8-Méthyl-11-(2-méthyl-2-propanyl)-2,3,4,5-tétrahydrocyclohepta[c]furo[3,2-g]chromén-6(1H)-one [French] [ACD/IUPAC Name]
Cyclohepta[c]furo[3,2-g][1]benzopyran-6(1H)-one, 11-(1,1-dimethylethyl)-2,3,4,5-tetrahydro-8-methyl- [ACD/Index Name]
11-(tert-butyl)-8-methyl-1,2,3,4,5-pentahydrocyclohepta[2,1-c]furano[3,2-g]chromen-6-one
11-(tert-butyl)-8-methyl-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-one
11-tert-Butyl-8-methyl-2,3,4,5-tetrahydro-1H-7,9-dioxa-cyclohepta[a]cyclopenta[g]naphthalen-6-one
11-tert-butyl-8-methyl-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-one
858754-89-9 [RN]
AC1LINDE
More...

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

ZINC00489445 [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: 482.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±25.4 °C
    Index of Refraction: 1.597
    Molar Refractivity: 94.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.13
    ACD/BCF (pH 5.5): 26906.56
    ACD/KOC (pH 5.5): 51579.57
    ACD/LogD (pH 7.4): 6.13
    ACD/BCF (pH 7.4): 26906.56
    ACD/KOC (pH 7.4): 51579.57
    Polar Surface Area: 39 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 46.7±5.0 dyne/cm
    Molar Volume: 276.3±5.0 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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-009  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  0.01925
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -3.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6380
   Biowin2 (Non-Linear Model)     :   0.7917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.0992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  3.96E-005 Pa (2.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0758 
       Octanol/air (Koa) model:  0.00524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9411 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.535E+005
      Log Koc:  5.186 

 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 = 4.404 (BCF = 2.536e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      217.5  hours   (9.062 days)
    Half-Life from Model Lake :       2524  hours   (105.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.000422        0.0253       1000       
   Water     2.48            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement