ChemSpider 2D Image | 5-[(Mesitylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione | C16H19NO4

5-[(Mesitylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID662401

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[[(2,4,6-trimethylphenyl)amino]methylene]- [ACD/Index Name]
5-[(Mesitylamino)methylen]-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-[(Mesitylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-[(Mésitylamino)méthylène]-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-dimethyl-5-[(2,4,6-trimethylanilino)methylidene]-1,3-dioxane-4,6-dione
2,2-Dimethyl-5-[(2,4,6-trimethyl-phenylamino)-methylene]-[1,3]dioxane-4,6-dione
2,2-dimethyl-5-{[(2,4,6-trimethylphenyl)amino]methylidene}-1,3-dioxane-4,6-dione
370852-73-6 [RN]
5-((mesitylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
MFCD02936598

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

ZINC00215662 [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: 468.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.3±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.79
    ACD/KOC (pH 5.5): 227.73
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.79
    ACD/KOC (pH 7.4): 227.73
    Polar Surface Area: 65 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 233.3±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.005041
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5966
   Biowin6 (MITI Non-Linear Model):   0.3699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9711
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 16.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  1.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9652 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.3
      Log Koc:  2.258 

 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 = 4.055 (BCF = 1.135e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.72E+007  hours   (3.217E+006 days)
    Half-Life from Model Lake : 8.422E+008  hours   (3.509E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000236        3.91         1000       
   Water     1.64            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 4.06e+003 hr

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