ChemSpider 2D Image | 2-(4-Methyl-piperazin-1-yl)-1-(1,2,3,4-tetrahydro-carbazol-9-yl)-ethanone | C19H25N3O

2-(4-Methyl-piperazin-1-yl)-1-(1,2,3,4-tetrahydro-carbazol-9-yl)-ethanone

  • Molecular FormulaC19H25N3O
  • Average mass311.421 Da
  • Monoisotopic mass311.199768 Da
  • ChemSpider ID660650

More details:

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

2-(4-Methyl-1-piperazinyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanon [German] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)-1-(1,2,3,4-tétrahydro-9H-carbazol-9-yl)éthanone [French] [ACD/IUPAC Name]
2-(4-methylpiperazin-1-yl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone
2-(4-Methyl-piperazin-1-yl)-1-(1,2,3,4-tetrahydro-carbazol-9-yl)-ethanone
Ethanone, 2-(4-methyl-1-piperazinyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)- [ACD/Index Name]
2-(4-methylpiperazin-1-yl)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
329903-47-1 [RN]

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

BAS 01174038 [DBID]
BIM-0036039.P001 [DBID]
CBMicro_036079 [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: 464.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.8±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 3.07
    ACD/KOC (pH 5.5): 22.82
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 115.05
    ACD/KOC (pH 7.4): 856.26
    Polar Surface Area: 28 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 253.2±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  800
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.322E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2981
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8517  (months      )
   Biowin4 (Primary Survey Model) :   2.6854  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2944
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7126
 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):  0.000113 Pa (8.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.6393 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.867 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.5E+004
      Log Koc:  4.653 

 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 = 1.218 (BCF = 16.51)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.567E+008  hours   (3.986E+007 days)
    Half-Life from Model Lake : 1.044E+010  hours   (4.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.44e-005       0.662        1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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