ChemSpider 2D Image | Dibenzo-24-crown-8-ether | C24H32O8

Dibenzo-24-crown-8-ether

  • Molecular FormulaC24H32O8
  • Average mass448.506 Da
  • Monoisotopic mass448.209717 Da
  • ChemSpider ID75995

More details:

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

Dibenzo-24-crown-8-ether
14174-09-5 [RN]
2,3,14,15-Dibenzo-1,4,7,10,13,16,19,22-octaoxacyclotetracosa-2,14-diene
238-027-7 [EINECS]
6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenz(b,n)(1,4,7,10,13,16,19,22)octaoxacyclotetracosin
6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenz[b,n]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin [German] [ACD/IUPAC Name]
6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosine [ACD/IUPAC Name]
6,7,9,10,12,13,20,21,23,24,26,27-Dodécahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotétracosine [French] [ACD/IUPAC Name]
Dibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin, 6,7,9,10,12,13,20,21,23,24,26,27-dodecahydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1693744 [DBID]
253197_ALDRICH [DBID]
NSC244972 [DBID]
ZINC04254214 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 591.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 235.5±30.0 °C
Index of Refraction: 1.479
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.11
ACD/KOC (pH 5.5): 169.16
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.11
ACD/KOC (pH 7.4): 169.16
Polar Surface Area: 74 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 413.7±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) =  2.76
    Log Kow (Exper. database match) =  2.11
       Exper. Ref:  Stolwijk,TB et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    MP  (exp database):  103-105 deg C
    Subcooled liquid VP: 1.36E-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):  1.865
       log Kow used: 2.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  943.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   1.17E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.436E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (exp database)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3278
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9408  (months      )
   Biowin4 (Primary Survey Model) :   3.4702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6845
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  4.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2959 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 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    :  564.4
      Log Koc:  2.752 

 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 = 0.925 (BCF = 8.408)
       log Kow used: 2.11 (expkow database)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.06E+013  hours   (4.416E+011 days)
    Half-Life from Model Lake : 1.156E+014  hours   (4.817E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2.67e-008       2.12         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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