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ChemSpider 2D Image | 2-(2-Methoxybenzylidene)-1H-indene-1,3(2H)-dione | C17H12O3

2-(2-Methoxybenzylidene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID608696

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(2-methoxyphenyl)methylene]- [ACD/Index Name]
2-(2-Methoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Methoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Méthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
19313-81-6 [RN]
2-[(2-methoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione
2-[(2-methoxyphenyl)methylidene]indene-1,3-dione

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

BIM-0005362.P001 [DBID]
CBMicro_005278 [DBID]
ZINC00075999 [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: 464.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 208.5±28.8 °C
    Index of Refraction: 1.671
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 257.23
    ACD/KOC (pH 5.5): 1848.89
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.23
    ACD/KOC (pH 7.4): 1848.89
    Polar Surface Area: 43 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 203.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  19.96
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4615 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 :   5.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -9.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7673
   Biowin2 (Non-Linear Model)     :   0.6452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6862
 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):  0.000532 Pa (3.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00564 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4412 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.956 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): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  449.8
      Log Koc:  2.653 

 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 = 1.159 (BCF = 14.43)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+008  hours   (7.597E+006 days)
    Half-Life from Model Lake : 1.989E+009  hours   (8.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       4.83e-005       4.93         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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