ChemSpider 2D Image | 5-(3-Ethoxy-4-methoxybenzylidene)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione | C19H24O6

5-(3-Ethoxy-4-methoxybenzylidene)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID620901

  • 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-(1,1-dimethylethyl)-5-[(3-ethoxy-4-methoxyphenyl)methylene]-2-methyl- [ACD/Index Name]
5-(3-Ethoxy-4-methoxybenzyliden)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-(3-Ethoxy-4-methoxybenzylidene)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-(3-Éthoxy-4-méthoxybenzylidène)-2-méthyl-2-(2-méthyl-2-propanyl)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2-tert-Butyl-5-(3-ethoxy-4-methoxy-benzylidene)-2-methyl-[1,3]dioxane-4,6-dione
2-tert-butyl-5-(3-ethoxy-4-methoxybenzylidene)-2-methyl-1,3-dioxane-4,6-dione

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

ZINC00104015 [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: 547.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 240.4±30.2 °C
Index of Refraction: 1.538
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.51
ACD/KOC (pH 5.5): 1022.93
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.51
ACD/KOC (pH 7.4): 1022.93
Polar Surface Area: 71 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 298.5±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) =  8.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.43E-008 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):  0.0004928
       log Kow used: 8.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.172E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.32  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8260
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1692  (months      )
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9715
   Biowin6 (MITI Non-Linear Model):   0.8505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0561
 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):  7.24E-006 Pa (5.43E-008 mm Hg)
  Log Koa (Koawin est  ): 17.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  3.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8054 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.585 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): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  779.5
      Log Koc:  2.892 

 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 = 2.996 (BCF = 989.9)
       log Kow used: 8.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.767E+007  hours   (1.153E+006 days)
    Half-Life from Model Lake : 3.018E+008  hours   (1.258E+007 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       0.00179         4.63         1000       
   Water     1.16            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

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