ChemSpider 2D Image | 1,14-Dioxacyclohexacosane-2,15-dione | C24H44O4

1,14-Dioxacyclohexacosane-2,15-dione

  • Molecular FormulaC24H44O4
  • Average mass396.604 Da
  • Monoisotopic mass396.323975 Da
  • ChemSpider ID9265721

More details:

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

1,14-Dioxacyclohexacosan-2,15-dion [German] [ACD/IUPAC Name]
1,14-Dioxacyclohexacosane-2,15-dione [ACD/Index Name] [ACD/IUPAC Name]
1,14-Dioxacyclohexacosane-2,15-dione [French] [ACD/IUPAC Name]
807-04-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 582.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 291.2±21.0 °C
Index of Refraction: 1.436
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 138018.69
ACD/KOC (pH 5.5): 166243.66
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 138018.69
ACD/KOC (pH 7.4): 166243.66
Polar Surface Area: 53 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 436.3±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) =  9.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  5.106e-005
       log Kow used: 9.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   3.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.13  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9071
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6537
   Biowin6 (MITI Non-Linear Model):   0.7635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4605
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 11.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8234 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.304 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    :  2.171E+005
      Log Koc:  5.337 

 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 = 1.889 (BCF = 77.43)
       log Kow used: 9.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        347  hours   (14.46 days)
    Half-Life from Model Lake :       3952  hours   (164.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0827          8.61         1000       
   Water     1.81            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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