ChemSpider 2D Image | Dibenzo-18-crown-6 | C20H24O6

Dibenzo-18-crown-6

  • Molecular FormulaC20H24O6
  • Average mass360.401 Da
  • Monoisotopic mass360.157288 Da
  • ChemSpider ID24722

More details:

Featured data source
The Merck Index Online

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

14187-32-7 [RN]
2,3,11,12-Dibenzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene
238-041-3 [EINECS]
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecene
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin [German] [ACD/IUPAC Name]
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine [ACD/IUPAC Name]
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadécine [French] [ACD/IUPAC Name]
DB18C6
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro- [ACD/Index Name]
Dibenzo-18-crown 6-Ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0A7W45JCS9 [DBID]
158399_ALDRICH [DBID]
33531_FLUKA [DBID]
AE-641/00796004 [DBID]
BRN 1162153 [DBID]
C14289 [DBID]
Crown 18 [DBID]
Crown-18 [DBID]
NSC 147771 [DBID]
NSC147771 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 503.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 206.0±30.0 °C
Index of Refraction: 1.500
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.56
ACD/KOC (pH 5.5): 292.43
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.56
ACD/KOC (pH 7.4): 292.43
Polar Surface Area: 55 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 325.2±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) =  3.31
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Stolwijk,TB et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-009  (Modified Grain method)
    MP  (exp database):  162-164 deg C
    Subcooled liquid VP: 1.66E-007 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):  5.498
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.3 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.049 mg/L
    Wat Sol (Exper. database match) =  7.30
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-013  atm-m3/mole
   Group Method:   2.56E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -10.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4089
   Biowin2 (Non-Linear Model)     :   0.5063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1529  (months      )
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6473
   Biowin6 (MITI Non-Linear Model):   0.5127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6899
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2647 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4843
      Log Koc:  3.685 

 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 = 0.994 (BCF = 9.863)
       log Kow used: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.342E+007  hours   (1.809E+006 days)
    Half-Life from Model Lake : 4.737E+008  hours   (1.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000827        2.75         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.0992          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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