ChemSpider 2D Image | MFCD00183027 | C19H16O2

MFCD00183027

  • Molecular FormulaC19H16O2
  • Average mass276.329 Da
  • Monoisotopic mass276.115021 Da
  • ChemSpider ID660202

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(2,4,5-trimethylphenyl)methylene]- [ACD/Index Name]
2-(2,4,5-Trimethylbenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2,4,5-Trimethylbenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(2,4,5-Triméthylbenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2,4,5-Trimethyl-benzylidene)-indan-1,3-dione
MFCD00183027
2-[(2,4,5-trimethylphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione
2-[(2,4,5-trimethylphenyl)methylidene]indene-1,3-dione
202191-66-0 [RN]

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

AG-690/33087059 [DBID]
BAS 00127072 [DBID]
BIM-0016786.P001 [DBID]
CBMicro_016884 [DBID]
ZINC00208843 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 172.2±25.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2452.52
    ACD/KOC (pH 5.5): 9287.12
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2452.52
    ACD/KOC (pH 7.4): 9287.12
    Polar Surface Area: 34 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 228.1±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.792
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086192 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 :   1.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.4775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3054
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7091
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  5.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1176 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.733 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): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2740
      Log Koc:  3.438 

 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 = 2.361 (BCF = 229.8)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.248E+006  hours   (3.437E+005 days)
    Half-Life from Model Lake : 8.998E+007  hours   (3.749E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00103         5.49         1000       
   Water     7.81            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement