ChemSpider 2D Image | 2-(2-Methyl-2-propanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine | C24H32O6

2-(2-Methyl-2-propanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID3641240

More details:

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

2-(2-Methyl-2-propanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadécine [French] [ACD/IUPAC Name]
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2-(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro- [ACD/Index Name]
2-(tert-butyl)-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibenzo[a,j] [18]annulene
2-(tert-butyl)-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibenzo[a,j][18]annulene
2-(tert-butyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine
2-tert-Butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine
4',4''(5'')-DI-TERT-BUTYLDIBENZO-18-CROWN-6
75264-22-1 [RN]

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

ZINC04936348 [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: 534.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 210.9±30.0 °C
    Index of Refraction: 1.494
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.40
    ACD/KOC (pH 5.5): 1649.91
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.40
    ACD/KOC (pH 7.4): 1649.91
    Polar Surface Area: 55 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 391.9±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.006584
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1982
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8168  (months      )
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5410
   Biowin6 (MITI Non-Linear Model):   0.2259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1674
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1462 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.456E+004
      Log Koc:  4.539 

 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 = 3.317 (BCF = 2074)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.134E+007  hours   (8.891E+005 days)
    Half-Life from Model Lake : 2.328E+008  hours   (9.699E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00864         2.21         1000       
   Water     5.69            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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