ChemSpider 2D Image | MFCD00068636 | C24H28O8

MFCD00068636

  • Molecular FormulaC24H28O8
  • Average mass444.474 Da
  • Monoisotopic mass444.178406 Da
  • ChemSpider ID2016019

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

1,1'-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2,13-diyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine-2,13-diyl)diethanone [ACD/IUPAC Name]
1,1'-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadécine-2,13-diyl)diéthanone [French] [ACD/IUPAC Name]
4',4'',(5'')-Diacetyldibenzo-18-crown-6
68817-65-2 [RN]
Ethanone, 1,1'-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2,13-diyl)bis- [ACD/Index Name]
MFCD00068636
1-(13-AC-OCTAHYDRO-HEXAOXA-DIBENZO(A,J)CYCLOOCTADECEN-2-YL)-ETHANONE
1,1'-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine-2,13-diyl)di(ethan-1-one)
1,1'-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k]-[1,4,7,10,13,16]hexaoxacyclooctadecine-2,13-diyl)diethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04256146 [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: 641.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 275.8±31.5 °C
    Index of Refraction: 1.508
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.85
    ACD/KOC (pH 5.5): 216.49
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.85
    ACD/KOC (pH 7.4): 216.49
    Polar Surface Area: 90 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 388.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.74E-010 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):  0.6597
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-018  atm-m3/mole
   Group Method:   1.07E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -16.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3825
   Biowin2 (Non-Linear Model)     :   0.1116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9221  (months      )
   Biowin4 (Primary Survey Model) :   3.4510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6171
   Biowin6 (MITI Non-Linear Model):   0.2868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4420
 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):  1.03E-007 Pa (7.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1797 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.5
      Log Koc:  2.577 

 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 = 0.515 (BCF = 3.27)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.154E+013  hours   (4.807E+011 days)
    Half-Life from Model Lake : 1.258E+014  hours   (5.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.08e-006       2.85         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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