ChemSpider 2D Image | 5-azepan-2-ylidene-2,2-dimethyl-1,3-dioxane-4,6-dione | C12H17NO4

5-azepan-2-ylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC12H17NO4
  • Average mass239.268 Da
  • Monoisotopic mass239.115753 Da
  • ChemSpider ID637468

More details:






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

1,3-Dioxane-4,6-dione, 5-(hexahydro-2H-azepin-2-ylidene)-2,2-dimethyl- [ACD/Index Name]
5-(2-Azepanyliden)-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-(2-Azepanylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-(2-Azépanylidène)-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
5-(azepan-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
5-Azepan-2-ylidene-2,2-dimethyl-[1,3]dioxane-4,6-dione
5-azepan-2-ylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
70912-54-8 [RN]
MFCD00052666 [MDL number]
[70912-54-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/32133008 [DBID]
BAS 01313071 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 442.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.4±28.7 °C
    Index of Refraction: 1.502
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 40.57
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.27
    ACD/KOC (pH 7.4): 41.28
    Polar Surface Area: 65 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 203.1±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) =  6.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
        Subcooled liquid VP: 3.04E-006 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):  1.989
           log Kow used: 6.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  68826 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.19E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.390E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.02  (KowWin est)
      Log Kaw used:  -8.597  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.617
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9519
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7631  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8503  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8881
       Biowin6 (MITI Non-Linear Model):   0.8637
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2636
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.000405 Pa (3.04E-006 mm Hg)
      Log Koa (Koawin est  ): 14.617
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0074 
           Octanol/air (Koa) model:  102 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.211 
           Mackay model           :  0.372 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.4916 E-12 cm3/molecule-sec
          Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.467 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  101.9
          Log Koc:  2.008 
    
     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 = 3.936 (BCF = 8639)
           log Kow used: 6.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.463E+007  hours   (6.096E+005 days)
        Half-Life from Model Lake : 1.596E+008  hours   (6.65E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.24  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.47  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       0.000839        2.62         1000       
       Water     5.94            360          1000       
       Soil      49.6            720          1000       
       Sediment  44.4            3.24e+003    0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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