ChemSpider 2D Image | 2-(4-Methoxy-3-methylbenzylidene)-1H-indene-1,3(2H)-dione | C18H14O3

2-(4-Methoxy-3-methylbenzylidene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC18H14O3
  • Average mass278.302 Da
  • Monoisotopic mass278.094299 Da
  • ChemSpider ID2185794

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(4-methoxy-3-methylphenyl)methylene]- [ACD/Index Name]
2-(4-Methoxy-3-methylbenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Methoxy-3-methylbenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Méthoxy-3-méthylbenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-Methoxy-3-methyl-benzylidene)-indan-1,3-dione
2-[(4-methoxy-3-methylphenyl)methylidene]indene-1,3-dione
432005-38-4 [RN]
AC1MF0YK
AGN-PC-0KMN0U
AKOS000330051
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/41297487 [DBID]
ZINC04655920 [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: 481.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 215.5±28.8 °C
    Index of Refraction: 1.658
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 412.05
    ACD/KOC (pH 5.5): 2590.50
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 412.05
    ACD/KOC (pH 7.4): 2590.50
    Polar Surface Area: 43 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 219.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  5.665
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45908 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 :   5.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.531E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8153
   Biowin2 (Non-Linear Model)     :   0.7263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4205
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9626
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1434 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.456 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): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  728.4
      Log Koc:  2.862 

 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 = 1.581 (BCF = 38.09)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+008  hours   (7.066E+006 days)
    Half-Life from Model Lake :  1.85E+009  hours   (7.708E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       6.21e-005       4.52         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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