ChemSpider 2D Image | 2-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1H-indene-1,3(2H)-dione | C21H18O4

2-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID608720

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[3-ethoxy-4-hydroxy-5-(2-propen-1-yl)phenyl]methylene]- [ACD/Index Name]
2-(3-Allyl-5-ethoxy-4-hydroxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Allyl-5-éthoxy-4-hydroxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Allyl-5-ethoxy-4-hydroxy-benzylidene)-indan-1,3-dione
2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]indene-1,3-dione
2-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)benzylidene]-1H-indene-1,3(2H)-dione
347388-13-0 [RN]
AC1LF6X6
AGN-PC-0JV3SK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-988/15132082 [DBID]
ZINC00076080 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 530.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 189.4±23.6 °C
    Index of Refraction: 1.655
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 597.50
    ACD/KOC (pH 5.5): 3379.80
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 592.40
    ACD/KOC (pH 7.4): 3350.94
    Polar Surface Area: 64 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 262.7±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.8161
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9044
   Biowin2 (Non-Linear Model)     :   0.7481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2805
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7310
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 18.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  2.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5262 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.614 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7916
      Log Koc:  3.899 

 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 = 2.043 (BCF = 110.5)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+012  hours   (4.289E+010 days)
    Half-Life from Model Lake : 1.123E+013  hours   (4.679E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       1.58e-006       2.33         1000       
   Water     9.57            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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