ChemSpider 2D Image | 5-(2,3-Dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione | C15H18O6

5-(2,3-Dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC15H18O6
  • Average mass294.300 Da
  • Monoisotopic mass294.110352 Da
  • ChemSpider ID9452826

More details:

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

1,3-Dioxane-4,6-dione, 5-[(2,3-dimethoxyphenyl)methyl]-2,2-dimethyl- [ACD/Index Name]
5-(2,3-Dimethoxybenzyl)-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-(2,3-Dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-(2,3-Diméthoxybenzyl)-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
848610-54-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 216.5±28.8 °C
Index of Refraction: 1.511
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.48
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.48
Polar Surface Area: 71 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 246.3±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  0.03335
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -8.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0904
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9652
   Biowin6 (MITI Non-Linear Model):   0.8957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5147
 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):  7.13E-005 Pa (5.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5930 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.39
      Log Koc:  1.970 

 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 = 4.348 (BCF = 2.231e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+007  hours   (4.569E+005 days)
    Half-Life from Model Lake : 1.196E+008  hours   (4.984E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.000943        5.18         1000       
   Water     2.12            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 3.82e+003 hr

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