ChemSpider 2D Image | 2,5,8,10,13,16-Hexaoxaheptadecane | C11H24O6

2,5,8,10,13,16-Hexaoxaheptadecane

  • Molecular FormulaC11H24O6
  • Average mass252.305 Da
  • Monoisotopic mass252.157288 Da
  • ChemSpider ID71723

More details:

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

2,5,8,10,13,16-Hexaoxaheptadecan [German] [ACD/IUPAC Name]
2,5,8,10,13,16-Hexaoxaheptadecane [ACD/Index Name] [ACD/IUPAC Name]
2,5,8,10,13,16-Hexaoxaheptadécane [French] [ACD/IUPAC Name]
226-459-9 [EINECS]
5405-88-9 [RN]
Methane, bis(2-(2-methoxyethoxy)ethoxy)-
Methane, bis[2-(2-methoxyethoxy)ethoxy]-
2,5,8,10,13, 16-Hexaoxaheptadecane
55381-73-2 [RN]
Diethylene glycol monomethyl ether formal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 5244 [DBID]
NSC5244 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 111.2±24.4 °C
Index of Refraction: 1.425
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.78
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.78
Polar Surface Area: 55 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 248.3±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) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00435 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):  2.917e+005
       log Kow used: -1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-012  atm-m3/mole
   Group Method:   4.25E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -9.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4567
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4159
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6327
 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):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 8.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.00829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1401 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+008  hours   (1.314E+007 days)
    Half-Life from Model Lake : 3.439E+009  hours   (1.433E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.14e-005       4.2          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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