ChemSpider 2D Image | 1-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-2-benzo[cd]indolone | C21H20N4O

1-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-2-benzo[cd]indolone

  • Molecular FormulaC21H20N4O
  • Average mass344.410 Da
  • Monoisotopic mass344.163696 Da
  • ChemSpider ID724545

More details:

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

1-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-2-benzo[cd]indolone
1-{[4-(2-Pyridinyl)-1-piperazinyl]methyl}benzo[cd]indol-2(1H)-on [German] [ACD/IUPAC Name]
1-{[4-(2-Pyridinyl)-1-piperazinyl]methyl}benzo[cd]indol-2(1H)-one [ACD/IUPAC Name]
1-{[4-(2-Pyridinyl)-1-pipérazinyl]méthyl}benzo[cd]indol-2(1H)-one [French] [ACD/IUPAC Name]
1-{[4-(Pyridin-2-yl)piperazin-1-yl]methyl}benzo[cd]indol-2(1H)-one
Benz[cd]indol-2(1H)-one, 1-[[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
1-((4-(pyridin-2-yl)piperazin-1-yl)methyl)benzo[cd]indol-2(1H)-one
1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzo[cd]indol-2-one
380458-28-6 [RN]

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

AF-399/40826330 [DBID]
MLS000098782 [DBID]
SMR000061177 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±30.1 °C
    Index of Refraction: 1.702
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.48
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 5.30
    ACD/KOC (pH 7.4): 62.01
    Polar Surface Area: 40 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 262.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-011  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  5.475
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2535.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2286
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6601  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1785
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6488
 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):  7.08E-007 Pa (5.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24 
       Octanol/air (Koa) model:  809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.5968 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.156E+004
      Log Koc:  4.712 

 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 = 1.083 (BCF = 12.1)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.01E+011  hours   (2.921E+010 days)
    Half-Life from Model Lake : 7.647E+012  hours   (3.186E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.31e-006       1.31         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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