ChemSpider 2D Image | 3,3,6,6,9,9-Hexamethyl-1,2,4,5-tetroxonane | C11H22O4

3,3,6,6,9,9-Hexamethyl-1,2,4,5-tetroxonane

  • Molecular FormulaC11H22O4
  • Average mass218.290 Da
  • Monoisotopic mass218.151810 Da
  • ChemSpider ID80954

More details:

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

1,2,4,5-Tetroxonane, 3,3,6,6,9,9-hexamethyl- [ACD/Index Name]
22397-33-7 [RN]
244-954-8 [EINECS]
3,3,6,6,9,9-Hexamethyl-1,2,4,5-tetroxonan [German] [ACD/IUPAC Name]
3,3,6,6,9,9-Hexamethyl-1,2,4,5-tetroxonane [ACD/IUPAC Name]
3,3,6,6,9,9-Hexaméthyl-1,2,4,5-tétroxonane [French] [ACD/IUPAC Name]
1,2,4,5-TETROXONANE,3,3,6,6,9,9-HEXAMETHYL-
22925-95-7 [RN]
3,3,6,6,9,9-hexamethyl 1,2,4,5-tetraoxa cyclononane
3,3,6,6,9,9-HEXAMETHYL-1,2,4,5-TETRAOXOCYLCONONANE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 206.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 61.8±21.7 °C
Index of Refraction: 1.396
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.56
ACD/KOC (pH 5.5): 1463.47
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.56
ACD/KOC (pH 7.4): 1463.47
Polar Surface Area: 37 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 239.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0348 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):  2.783
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -1.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0918
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.0725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3075
   Biowin6 (MITI Non-Linear Model):   0.1203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8841
 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):  4.64 Pa (0.0348 mm Hg)
  Log Koa (Koawin est  ): 6.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-007 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8298 E-12 cm3/molecule-sec
      Half-Life =     2.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+004
      Log Koc:  4.144 

 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 = 2.998 (BCF = 995.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000275 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.653  hours
    Half-Life from Model Lake :      174.7  hours   (7.277 days)

 Removal In Wastewater Treatment:
    Total removal:              71.93  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    68.25  percent
    Total to Air:                3.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            67           1000       
   Water     6.72            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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