ChemSpider 2D Image | 2,2-Dimethyl-5-{[(2-methyl-4-nitrophenyl)amino]methylene}-1,3-dioxane-4,6-dione | C14H14N2O6

2,2-Dimethyl-5-{[(2-methyl-4-nitrophenyl)amino]methylene}-1,3-dioxane-4,6-dione

  • Molecular FormulaC14H14N2O6
  • Average mass306.271 Da
  • Monoisotopic mass306.085175 Da
  • ChemSpider ID2181953

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[[(2-methyl-4-nitrophenyl)amino]methylene]- [ACD/Index Name]
2,2-Dimethyl-5-{[(2-methyl-4-nitrophenyl)amino]methylen}-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-{[(2-methyl-4-nitrophenyl)amino]methylene}-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-{[(2-méthyl-4-nitrophényl)amino]méthylène}-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-dimethyl-5-(((2-methyl-4-nitrophenyl)amino)methylene)-1,3-dioxane-4,6-dione
2,2-dimethyl-5-[(2-methyl-4-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
2,2-dimethyl-5-{[(2-methyl-4-nitrophenyl)amino]methylidene}-1,3-dioxane-4,6-dione
369394-59-2 [RN]
MFCD02936596

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

ZINC03913495 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 541.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.1±30.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 5.99
    ACD/KOC (pH 5.5): 125.37
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 5.99
    ACD/KOC (pH 7.4): 125.37
    Polar Surface Area: 110 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 212.6±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-010  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  0.01588
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.973E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -11.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2820
   Biowin2 (Non-Linear Model)     :   0.7785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2839
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5371
 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):  4.87E-006 Pa (3.65E-008 mm Hg)
  Log Koa (Koawin est  ): 18.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  1.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3932 E-12 cm3/molecule-sec
      Half-Life =     0.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.583 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): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.09
      Log Koc:  1.893 

 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 = 4.576 (BCF = 3.766e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.445E+010  hours   (1.019E+009 days)
    Half-Life from Model Lake : 2.668E+011  hours   (1.112E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       3.27e-006       17.1         1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

    Click to predict properties on the Chemicalize site


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