ChemSpider 2D Image | 2-(3,4,5-Trimethoxy-benzylidene)-indan-1,3-dione | C19H16O5

2-(3,4,5-Trimethoxy-benzylidene)-indan-1,3-dione

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID723124

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

1H-Indene-1,3(2H)-dione, 2-[(3,4,5-trimethoxyphenyl)methylene]- [ACD/Index Name]
2-(3,4,5-Trimethoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3,4,5-Trimethoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(3,4,5-Triméthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3,4,5-Trimethoxy-benzylidene)-indan-1,3-dione
2-((3,4,5-TRIMETHOXYPHENYL)METHYLENE)INDANE-1,3-DIONE
2-(3,4,5-trimethoxybenzylidene)indane-1,3-quinone
2-[(3,4,5-trimethoxyphenyl)methylene]-1H-indene-1,3(2H)-dione
2-[(3,4,5-trimethoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione
2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00121162 [DBID]
ZINC00348818 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 521.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 231.5±30.2 °C
    Index of Refraction: 1.630
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.79
    ACD/KOC (pH 5.5): 1037.77
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.79
    ACD/KOC (pH 7.4): 1037.77
    Polar Surface Area: 62 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 251.3±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) =  2.94
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
        Subcooled liquid VP: 2.71E-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):  27.46
           log Kow used: 2.94 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.39713 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.83E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.056E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.94  (KowWin est)
      Log Kaw used:  -12.126  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.066
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0025
       Biowin2 (Non-Linear Model)     :   0.9858
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2631  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5667  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6251
       Biowin6 (MITI Non-Linear Model):   0.4025
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2985
     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):  3.61E-005 Pa (2.71E-007 mm Hg)
      Log Koa (Koawin est  ): 15.066
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.083 
           Octanol/air (Koa) model:  286 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.75 
           Mackay model           :  0.869 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 206.7512 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.621 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1023
          Log Koc:  3.010 
    
     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 = 0.721 (BCF = 5.255)
           log Kow used: 2.94 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.762E+010  hours   (2.401E+009 days)
        Half-Life from Model Lake : 6.286E+011  hours   (2.619E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.21  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.09  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       7.36e-007       1.13         1000       
       Water     13.1            900          1000       
       Soil      86.7            1.8e+003     1000       
       Sediment  0.261           8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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