ChemSpider 2D Image | MFCD02080874 | C24H26O3

MFCD02080874

  • Molecular FormulaC24H26O3
  • Average mass362.461 Da
  • Monoisotopic mass362.188202 Da
  • ChemSpider ID1285224

More details:

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

6-Methyl-7-{[4-(2-methyl-2-propanyl)benzyl]oxy}-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6-Methyl-7-{[4-(2-methyl-2-propanyl)benzyl]oxy}-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
6-Méthyl-7-{[4-(2-méthyl-2-propanyl)benzyl]oxy}-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
7-(4-TERT-BUTYL-BENZYLOXY)-6-METHYL-2,3-DIHYDRO-1H-CYCLOPENTA(C)CHROMEN-4-ONE
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 7-[[4-(1,1-dimethylethyl)phenyl]methoxy]-2,3-dihydro-6-methyl- [ACD/Index Name]
MFCD02080874
11-[(4-tert-butylphenyl)methoxy]-10-methyl-8-oxatricyclo[7.4.0.02,6]trideca-1(9),2(6),10,12-tetraen-7-one
7-(4-tert-Butyl-benzyloxy)-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
7-[(4-tert-butylbenzyl)oxy]-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
7-[(4-tert-butylphenyl)methoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01797571 [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: 526.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 228.8±24.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 106.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41267.69
    ACD/KOC (pH 5.5): 70054.66
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41267.69
    ACD/KOC (pH 7.4): 70054.66
    Polar Surface Area: 36 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 309.1±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-010  (Modified Grain method)
    Subcooled liquid VP: 4.77E-008 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):  0.006805
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.233E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1933  (months      )
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3359
   Biowin6 (MITI Non-Linear Model):   0.1092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6987
 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):  6.36E-006 Pa (4.77E-008 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.0825 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 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): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+005
      Log Koc:  5.323 

 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 = 4.605 (BCF = 4.026e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8198  hours   (341.6 days)
    Half-Life from Model Lake : 8.959E+004  hours   (3733 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.000271        0.0254       1000       
   Water     1.63            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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