ChemSpider 2D Image | [1,3]Dioxane-4,6-dione, 2-tert-butyl-2-methyl-5-(4-methylbenzylidene)- | C17H20O4

[1,3]Dioxane-4,6-dione, 2-tert-butyl-2-methyl-5-(4-methylbenzylidene)-

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID623852

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,3]Dioxane-4,6-dione, 2-tert-butyl-2-methyl-5-(4-methylbenzylidene)-
1,3-Dioxane-4,6-dione, 2-(1,1-dimethylethyl)-2-methyl-5-[(4-methylphenyl)methylene]- [ACD/Index Name]
2-Methyl-5-(4-methylbenzyliden)-2-(2-methyl-2-propanyl)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2-Methyl-5-(4-methylbenzylidene)-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2-Méthyl-5-(4-méthylbenzylidène)-2-(2-méthyl-2-propanyl)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2-(tert-butyl)-2-methyl-5-(4-methylbenzylidene)-1,3-dioxane-4,6-dione
2-(tert-butyl)-2-methyl-5-[(4-methylphenyl)methylene]-1,3-dioxane-4,6-dione
2-tert-Butyl-2-methyl-5-(4-methyl-benzylidene)-[1,3]dioxane-4,6-dione
2-tert-butyl-2-methyl-5-(4-methylbenzylidene)-1,3-dioxane-4,6-dione
2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
More...

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

A3310/0140713 [DBID]
AM-879/15041618 [DBID]
ZINC00110978 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 251.4±27.1 °C
Index of Refraction: 1.554
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.15
ACD/KOC (pH 5.5): 1556.01
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.15
ACD/KOC (pH 7.4): 1556.01
Polar Surface Area: 53 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 250.3±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 8.24E-007 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):  0.0004972
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -6.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7592
   Biowin6 (MITI Non-Linear Model):   0.6869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6340
 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):  0.00011 Pa (8.24E-007 mm Hg)
  Log Koa (Koawin est  ): 15.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.497 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2360 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 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 = 2.432 (BCF = 270.5)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+005  hours   (4416 days)
    Half-Life from Model Lake : 1.156E+006  hours   (4.818E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0376          7.16         1000       
   Water     1.71            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 3.66e+003 hr

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