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Search term: MF = 'C_{19}H_{13}NO_{2}'
ChemSpider 2D Image | 2-(2-Methyl-1H-indol-3-ylmethylene)-indan-1,3-dione | C19H13NO2

2-(2-Methyl-1H-indol-3-ylmethylene)-indan-1,3-dione

  • Molecular FormulaC19H13NO2
  • Average mass287.312 Da
  • Monoisotopic mass287.094635 Da
  • ChemSpider ID718775

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(2-methyl-1H-indol-3-yl)methylene]- [ACD/Index Name]
2-(2-Methyl-1H-indol-3-ylmethylene)-indan-1,3-dione
2-[(2-Methyl-1H-indol-3-yl)methylen]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(2-Methyl-1H-indol-3-yl)methylene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(2-Méthyl-1H-indol-3-yl)méthylène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
124338-02-9 [RN]
2-[(2-methyl-1H-indol-3-yl)methylidene]-1H-indene-1,3(2H)-dione
2-[(2-methyl-1H-indol-3-yl)methylidene]indene-1,3-dione
2-[(2-methylindol-3-yl)methylene]cyclopenta[1,2-a]benzene-1,3-dione
AC1LGK9N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/36385027 [DBID]
BAS 00345864 [DBID]
ZINC00340423 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 275.9±36.5 °C
    Index of Refraction: 1.770
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 672.22
    ACD/KOC (pH 5.5): 3677.34
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 672.22
    ACD/KOC (pH 7.4): 3677.34
    Polar Surface Area: 50 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 208.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-010  (Modified Grain method)
    Subcooled liquid VP: 7.03E-008 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):  5.221
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28165 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 :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.329E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.1978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1564
 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):  9.37E-006 Pa (7.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  4.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5305 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6290
      Log Koc:  3.799 

 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 = 1.566 (BCF = 36.82)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.203E+010  hours   (2.584E+009 days)
    Half-Life from Model Lake : 6.767E+011  hours   (2.819E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       2.08e-006       1.11         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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