ChemSpider 2D Image | 1-(8-Methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethanone | C27H32N4O

1-(8-Methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethanone

  • Molecular FormulaC27H32N4O
  • Average mass428.569 Da
  • Monoisotopic mass428.257599 Da
  • ChemSpider ID1394676

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(8-Methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
1-(8-Methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
1-(8-Méthyl-1,3,4,5-tétrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]-1-(1,3,4,5-tetrahydro-8-methyl-2H-pyrido[4,3-b]indol-2-yl)- [ACD/Index Name]
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
858738-31-5 [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: 664.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.8±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 132.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 22.53
    ACD/KOC (pH 5.5): 125.79
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 465.68
    ACD/KOC (pH 7.4): 2599.60
    Polar Surface Area: 43 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 358.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.6E-011 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):  0.8901
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.186E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -17.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.1326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5606  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7267  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4003
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6228
 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):  7.47E-009 Pa (5.6E-011 mm Hg)
  Log Koa (Koawin est  ): 21.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  402 
       Octanol/air (Koa) model:  7.87E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 472.9945 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 480.5945 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   16.282 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.024 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+007
      Log Koc:  7.141 

 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 = 2.328 (BCF = 212.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+016  hours   (7.782E+014 days)
    Half-Life from Model Lake : 2.037E+017  hours   (8.489E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       3.13e-009       0.478        1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

    Click to predict properties on the Chemicalize site


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