ChemSpider 2D Image | 2-{2-Methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinylidene}-1H-indene-1,3(2H)-dione | C22H24N2O2

2-{2-Methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinylidene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC22H24N2O2
  • Average mass348.438 Da
  • Monoisotopic mass348.183777 Da
  • ChemSpider ID171747

More details:

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

1H-Indene-1,3(2H)-dione, 2-[2-methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinylidene]- [ACD/Index Name]
2-{2-Methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinyliden}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-Methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinylidene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-Méthyl-1-[2-(1-pipéridinyl)éthyl]-4(1H)-pyridinylidène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
(2-Methyl-1-(2-piperidino-1-ethyl)-2-(1,4-dihydro-4-pyridylidene))-1,3-indenedione
(Methyl-2 (piperidino-2 ethyl-1)-1 dihydro 1-4 pyridylidene-4 yl)-2 indanedione 1-3
2-[2-METHYL-1-[2-(1-PIPERIDYL)ETHYL]PYRIDIN-4-YLIDENE]INDENE-1,3-DIONE
62295-52-7 [RN]
IH-Indene-1,3(2H)-dione, 2-(2-methyl-1-(2-(1-piperidinyl)ethyl)-4-(1H)-pyridinylidene)-
Pyrophtalone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 196.6±21.1 °C
Index of Refraction: 1.618
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 15.35
Polar Surface Area: 41 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 287.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  13.77
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.76 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 :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1848
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   2.7246  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0094
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3274
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 17.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  4.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7590 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 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 = 1.769 (BCF = 58.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.554E+011  hours   (1.897E+010 days)
    Half-Life from Model Lake : 4.968E+012  hours   (2.07E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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        0.935        1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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