ChemSpider 2D Image | 3,5,7-Trioxanonane | C6H14O3

3,5,7-Trioxanonane

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID4937792

More details:






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

[(Ethoxymethoxy)methoxy]ethan [German] [ACD/IUPAC Name]
[(Ethoxymethoxy)methoxy]ethane [ACD/IUPAC Name]
[(Éthoxyméthoxy)méthoxy]éthane [French] [ACD/IUPAC Name]
3,5,7-Trioxanonane
Ethane, 1,1'-[oxybis(methyleneoxy)]bis- [ACD/Index Name]
Ether, bis(ethoxymethyl)
1,1'-(Oxybis(methyleneoxy))bisethane
5648-29-3 [RN]
ethoxymethyl ether

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.0±15.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±0.0 kJ/mol
Flash Point: 32.4±15.9 °C
Index of Refraction: 1.394
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.67
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.67
Polar Surface Area: 28 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 146.7±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  140.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.149e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82969 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.351E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3584
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8766  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5159
   Biowin6 (MITI Non-Linear Model):   0.5219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0091
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  955 Pa (7.16 mm Hg)
  Log Koa (Koawin est  ): 4.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-009 
       Octanol/air (Koa) model:  1.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-007 
       Mackay model           :  2.51E-007 
       Octanol/air (Koa) model:  1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1837 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      653.3  hours   (27.22 days)
    Half-Life from Model Lake :       7224  hours   (301 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            13.4         1000       
   Water     45.9            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 354 hr




                    

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