ChemSpider 2D Image | 4,4'(5')-DI-T-BUTYLDIBENZO-18-CROWN-6 | C28H40O6

4,4'(5')-DI-T-BUTYLDIBENZO-18-CROWN-6

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID147848

More details:

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

2,13-Bis(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]
2,13-Bis(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]
2,13-Bis(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]
4,4'(5')-DI-T-BUTYLDIBENZO-18-CROWN-6
88155-39-9 [RN]
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2,13-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro- [ACD/Index Name]
11,24-DI-TERT-BUTYL-2,5,8,15,18,21-HEXAOXATRICYCLO[20.4.0.0?,–?]HEXACOSA-1(22),9(14),10,12,23,25-HEXAENE
2,13-bis(tert-butyl)-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibenz o[a,j][18]annulene
2,13-bis(tert-butyl)-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibenzo[a,j][18]annulene
2,13-Di-tert-butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04256038 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 567.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 216.5±30.0 °C
    Index of Refraction: 1.490
    Molar Refractivity: 132.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2620.16
    ACD/KOC (pH 5.5): 9737.21
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2620.16
    ACD/KOC (pH 7.4): 9737.21
    Polar Surface Area: 55 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 458.6±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.86E-009 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):  6.826e-005
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-012  atm-m3/mole
   Group Method:   1.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -9.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0124
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4807  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4348
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6449
 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):  3.81E-007 Pa (2.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87 
       Octanol/air (Koa) model:  1.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.0276 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.466E+005
      Log Koc:  5.392 

 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 = 4.637 (BCF = 4.339e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.035E+007  hours   (4.312E+005 days)
    Half-Life from Model Lake : 1.129E+008  hours   (4.704E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00656         1.85         1000       
   Water     0.786           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.6            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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