ChemSpider 2D Image | 2-{1-[2-(Dimethylamino)ethyl]-2,6-dimethyl-4(1H)-pyridinylidene}-1H-indene-1,3(2H)-dione | C20H22N2O2

2-{1-[2-(Dimethylamino)ethyl]-2,6-dimethyl-4(1H)-pyridinylidene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID607512

More details:

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

1H-Indene-1,3(2H)-dione, 2-[1-[2-(dimethylamino)ethyl]-2,6-dimethyl-4(1H)-pyridinylidene]- [ACD/Index Name]
2-{1-[2-(Dimethylamino)ethyl]-2,6-dimethyl-4(1H)-pyridinyliden}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{1-[2-(Dimethylamino)ethyl]-2,6-dimethyl-4(1H)-pyridinylidene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{1-[2-(Diméthylamino)éthyl]-2,6-diméthyl-4(1H)-pyridinylidène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{1-[2-(dimethylamino)ethyl]-2,6-dimethylpyridin-4(1H)-ylidene}-1H-indene-1,3(2H)-dione
2-[1-(2-Dimethylamino-ethyl)-2,6-dimethyl-1H-pyridin-4-ylidene]-indan-1,3-dione
2-[1-[2-(dimethylamino)ethyl]-2,6-dimethylpyridin-4-ylidene]indene-1,3-dione
2-{1-[2-(dimethylamino)ethyl]-2,6-dimethyl-4-hydropyridylidene}cyclopenta[1,2-a]benzene-1,3-dione
81959-84-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 168.5±21.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.01
    Polar Surface Area: 41 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 272.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.98E-007 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):  97.65
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  810.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1972
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9321  (months      )
   Biowin4 (Primary Survey Model) :   2.7621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0355
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8925
 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):  5.31E-005 Pa (3.98E-007 mm Hg)
  Log Koa (Koawin est  ): 16.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0565 
       Octanol/air (Koa) model:  4.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3724 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2771
      Log Koc:  3.443 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+011  hours   (1.2E+010 days)
    Half-Life from Model Lake : 3.142E+012  hours   (1.309E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       6.77e-008       0.93         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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