ChemSpider 2D Image | 2,13-Di-sec-butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine | C28H40O6

2,13-Di-sec-butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID4357245

More details:






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

2,13-Di-sec-butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin [German] [ACD/IUPAC Name]
2,13-Di-sec-butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine [ACD/IUPAC Name]
2,13-Di-sec-butyl-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, 6,7,9,10,17,18,20,21-octahydro-2,13-bis(1-methylpropyl)- [ACD/Index Name]
2,13-bis(methylpropyl)-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibe nzo[a,j][18]annulene
2,13-bis(methylpropyl)-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibenzo[a,j][18]annulene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 220.1±30.0 °C
Index of Refraction: 1.494
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3669.78
ACD/KOC (pH 5.5): 12392.62
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3669.78
ACD/KOC (pH 7.4): 12392.62
Polar Surface Area: 55 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 458.3±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  5.888e-005
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088524 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:   2.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.696E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -9.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4648
   Biowin2 (Non-Linear Model)     :   0.3980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7552  (months      )
   Biowin4 (Primary Survey Model) :   3.3178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3780
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9281
 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-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  2.09E+004 
   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 = 152.0628 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  4.41E+005
      Log Koc:  5.644 

 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 = 4.534 (BCF = 3.423e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.749E+006  hours   (1.979E+005 days)
    Half-Life from Model Lake : 5.181E+007  hours   (2.159E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0153          1.69         1000       
   Water     1.48            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




                    

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