ChemSpider 2D Image | 5-(Adamantan-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione | C16H20O4

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

  • Molecular FormulaC16H20O4
  • Average mass276.328 Da
  • Monoisotopic mass276.136169 Da
  • ChemSpider ID634381

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-tricyclo[3.3.1.13,7]dec-2-ylidene- [ACD/Index Name]
2,2-Dimethyl-5-(tricyclo[3.3.1.13,7]dec-2-yliden)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-(tricyclo[3.3.1.13,7]dec-2-ylidene)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-(tricyclo[3.3.1.13,7]déc-2-ylidène)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-Dimethyl-5-tricyclo[3.3.1.13,7]dec-2-ylidene-1,3-dioxane-4,6-dione
5-(Adamantan-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
51757-47-2 [RN]
2,2-dimethyl-5-tricyclo[3.3.1.13,7]dec-2-yliden-1,3-dioxane-4,6-dione
5-(2-ADAMANTYLIDENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE
MFCD00167792 [MDL number]

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

343692_ALDRICH [DBID]
ZINC00134566 [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: 495.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 259.8±25.2 °C
    Index of Refraction: 1.553
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.29
    ACD/KOC (pH 5.5): 745.34
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.29
    ACD/KOC (pH 7.4): 745.34
    Polar Surface Area: 53 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 222.3±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) =  8.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.00143
       log Kow used: 8.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.28  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7804
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7944
   Biowin6 (MITI Non-Linear Model):   0.6326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2441
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  9.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9650 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1043
      Log Koc:  3.018 

 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 = 3.058 (BCF = 1142)
       log Kow used: 8.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7851  hours   (327.1 days)
    Half-Life from Model Lake : 8.578E+004  hours   (3574 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0336          2.49         1000       
   Water     1.88            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement