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ChemSpider 2D Image | 2,4,6-Triisobutyl-1,3,5-trioxane | C15H30O3

2,4,6-Triisobutyl-1,3,5-trioxane

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID171821

More details:

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

1,3,5-Trioxane, 2,4,6-tris(2-methylpropyl)- [ACD/Index Name]
2,4,6-Triisobutyl-1,3,5-trioxan [German] [ACD/IUPAC Name]
2,4,6-Triisobutyl-1,3,5-trioxane [ACD/IUPAC Name]
2,4,6-Triisobutyl-1,3,5-trioxane [French] [ACD/IUPAC Name]
2,4,6-TRIS(2-METHYLPROPYL)-1,3,5-TRIOXANE
269-012-3 [EINECS]
68165-40-2 [RN]
1,3,5-Triisobutyl-2,4,6-trioxane
5-19-09-00121 [Beilstein]
s-Trioxane, 2,4,6-triisobutyl-

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

BRN 0119985 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 300.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 99.9±19.6 °C
Index of Refraction: 1.422
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1153.73
ACD/KOC (pH 5.5): 5413.20
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1153.73
ACD/KOC (pH 7.4): 5413.20
Polar Surface Area: 28 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 292.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00535  (Modified Grain method)
    Subcooled liquid VP: 0.00574 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):  1.401
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-006  atm-m3/mole
   Group Method:   1.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -3.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4176
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0162
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7143
 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):  0.765 Pa (0.00574 mm Hg)
  Log Koa (Koawin est  ): 8.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-006 
       Octanol/air (Koa) model:  8.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000313 
       Octanol/air (Koa) model:  0.00643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6019 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.94
      Log Koc:  1.277 

 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 = 3.070 (BCF = 1174)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.4  hours   (6.726 days)
    Half-Life from Model Lake :       1896  hours   (78.99 days)

 Removal In Wastewater Treatment:
    Total removal:              74.32  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.59  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           6.65         1000       
   Water     12.4            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  22.7            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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