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Search term: MF = 'C_{24}H_{21}NO_{2}'
ChemSpider 2D Image | 2-{[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione | C24H21NO2

2-{[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC24H21NO2
  • Average mass355.429 Da
  • Monoisotopic mass355.157227 Da
  • ChemSpider ID869742

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
2-{[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{[1-(3,5-Diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-([1-(3,5-DIMETHYLPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]METHYLENE)-1H-INDENE-1,3(2H)-DIONE
2-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
2-[1-(3,5-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-indan-1,3-dione
2-{[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1H-indene-1,3(2H)-dione
330632-30-9 [RN]
AC1LJTXR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/12212610 [DBID]
ZINC00665270 [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: 566.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.4±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 107.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13031.33
    ACD/KOC (pH 5.5): 30697.09
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13031.33
    ACD/KOC (pH 7.4): 30697.09
    Polar Surface Area: 39 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 306.6±7.0 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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-011  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  0.0257
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031505 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 :   8.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -13.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8107
   Biowin2 (Non-Linear Model)     :   0.3461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0693  (months      )
   Biowin4 (Primary Survey Model) :   3.0164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2718
 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):  1.3E-006 Pa (9.76E-009 mm Hg)
  Log Koa (Koawin est  ): 19.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  1.36E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1893 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.279E+004
      Log Koc:  4.968 

 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 = 3.283 (BCF = 1919)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+012  hours   (5.749E+010 days)
    Half-Life from Model Lake : 1.505E+013  hours   (6.272E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       2.6e-007        1.11         1000       
   Water     1.89            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

    Click to predict properties on the Chemicalize site


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