ChemSpider 2D Image | 5-[(1-Allyl-1H-indol-3-yl)methylene]-2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione | C21H23NO4

5-[(1-Allyl-1H-indol-3-yl)methylene]-2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID1123851

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Dioxane-4,6-dione, 2-(1,1-dimethylethyl)-2-methyl-5-[[1-(2-propen-1-yl)-1H-indol-3-yl]methylene]- [ACD/Index Name]
5-[(1-Allyl-1H-indol-3-yl)methylen]-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-[(1-Allyl-1H-indol-3-yl)methylene]-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-[(1-Allyl-1H-indol-3-yl)méthylène]-2-méthyl-2-(2-méthyl-2-propanyl)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
5-[(1-Allyl-1H-indol-3-yl)methylene]-2-tert-butyl-2-methyl-1,3-dioxane-4,6-dione
2-tert-butyl-2-methyl-5-{[1-(prop-2-en-1-yl)-1H-indol-3-yl]methylidene}-1,3-dioxane-4,6-dione
355419-07-7 [RN]
5-((1-allyl-1H-indol-3-yl)methylene)-2-(tert-butyl)-2-methyl-1,3-dioxane-4,6-dione
5-(1-Allyl-1H-indol-3-ylmethylene)-2-tert-butyl-2-methyl-[1,3]dioxane-4,6-dione

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

ZINC01176619 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 585.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.6±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.98
    ACD/KOC (pH 5.5): 2710.58
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.98
    ACD/KOC (pH 7.4): 2710.58
    Polar Surface Area: 58 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 309.7±7.0 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) =  9.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-011  (Modified Grain method)
    Subcooled liquid VP: 6.4E-009 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):  3.436e-005
       log Kow used: 9.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.335E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.64  (KowWin est)
  Log Kaw used:  -8.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5598
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6003
   Biowin6 (MITI Non-Linear Model):   0.3176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5522
 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):  8.53E-007 Pa (6.4E-009 mm Hg)
  Log Koa (Koawin est  ): 18.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  6.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3324 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.959E+004
      Log Koc:  4.471 

 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 = 1.189 (BCF = 15.45)
       log Kow used: 9.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+007  hours   (1.173E+006 days)
    Half-Life from Model Lake : 3.071E+008  hours   (1.28E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0104          1.2          1000       
   Water     1.76            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 3.46e+003 hr

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