ChemSpider 2D Image | 2,2-Dimethyl-5-(3,4,5-trimethoxybenzylidene)-1,3-dioxane-4,6-dione | C16H18O7

2,2-Dimethyl-5-(3,4,5-trimethoxybenzylidene)-1,3-dioxane-4,6-dione

  • Molecular FormulaC16H18O7
  • Average mass322.310 Da
  • Monoisotopic mass322.105255 Da
  • ChemSpider ID328719

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(3,4,5-trimethoxyphenyl)methylene]- [ACD/Index Name]
2,2-Dimethyl-5-(3,4,5-trimethoxybenzyliden)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-(3,4,5-trimethoxybenzylidene)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-(3,4,5-triméthoxybenzylidène)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-Dimethyl-5-(3,4,5-trimethoxy-benzylidene)-[1,3]dioxane-4,6-dione
2,2-dimethyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
5-[(3,4,5-trimethoxyphenyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
87212-60-0 [RN]
AC1L80RM
AC1Q6HHA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS137848 [DBID]
AIDS-137848 [DBID]
AM-879/41780243 [DBID]
NCI60_014647 [DBID]
NSC643182 [DBID]
ZINC04655934 [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: 554.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 247.0±30.2 °C
    Index of Refraction: 1.543
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.11
    ACD/KOC (pH 5.5): 111.89
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.11
    ACD/KOC (pH 7.4): 111.89
    Polar Surface Area: 80 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 259.7±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.03515
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -10.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1543
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1187
   Biowin6 (MITI Non-Linear Model):   0.9451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7174
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 16.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3366 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.3
      Log Koc:  2.466 

 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 = 4.180 (BCF = 1.512e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+009  hours   (5.824E+007 days)
    Half-Life from Model Lake : 1.525E+010  hours   (6.354E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       3.23e-005       1.14         1000       
   Water     2.43            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  53.1            8.1e+003     0          
     Persistence Time: 3.7e+003 hr

    Click to predict properties on the Chemicalize site


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