ChemSpider 2D Image | 2,4,6-Trimethyl-4-phenyl-1,3-dioxane | C13H18O2

2,4,6-Trimethyl-4-phenyl-1,3-dioxane

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID96644

More details:






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

1,3-Dioxane, 2,4,6-trimethyl-4-phenyl- [ACD/Index Name]
2,4,6-Trimethyl-4-phenyl-1,3-dioxan [German] [ACD/IUPAC Name]
2,4,6-Trimethyl-4-phenyl-1,3-dioxane [ACD/IUPAC Name]
2,4,6-Triméthyl-4-phényl-1,3-dioxane [French] [ACD/IUPAC Name]
225-963-6 [EINECS]
[5182-36-5]
2,4,6-Trimethyl-4-phenyl-[1,3]dioxane
5182-36-5 [RN]
52995-70-7 [RN]
Floralate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 128.3±18.7 °C
Index of Refraction: 1.481
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.36
ACD/KOC (pH 5.5): 1240.87
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.36
ACD/KOC (pH 7.4): 1240.87
Polar Surface Area: 18 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 211.1±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00293  (Modified Grain method)
    Subcooled liquid VP: 0.00586 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):  90.26
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.811E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -3.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1012
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2559
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5514
 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):  0.781 Pa (0.00586 mm Hg)
  Log Koa (Koawin est  ): 6.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-006 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7834 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.14
      Log Koc:  1.870 

 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 = 1.692 (BCF = 49.23)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      151.9  hours   (6.329 days)
    Half-Life from Model Lake :       1778  hours   (74.06 days)

 Removal In Wastewater Treatment:
    Total removal:               7.03  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.60  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.364           8.34         1000       
   Water     18.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.55            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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