ChemSpider 2D Image | 2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-1H-indene-1,3(2H)-dione | C19H12O5

2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-1H-indene-1,3(2H)-dione

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID4776271

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)prop-2-enoyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dione
2-(3-BENZO[3,4-D]1,3-DIOXOLEN-5-YLPROP-2-ENOYL)INDANE-1,3-DIONE
2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-2,3-dihydro-1H-indene-1,3-dione
20926-81-2 [RN]
MFCD00245212 [MDL number]
MS-10906

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 254.1±30.2 °C
Index of Refraction: 1.687
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 34.65
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 70 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 222.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  74.06
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2950.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.650E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0792
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2114
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6840
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  56.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.5379 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.161 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.64
      Log Koc:  1.576 

 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 = 0.354 (BCF = 2.257)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+010  hours   (1.431E+009 days)
    Half-Life from Model Lake : 3.748E+011  hours   (1.562E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.97e-006       0.77         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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