ChemSpider 2D Image | 2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-propanone | C25H29ClN4O

2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-propanone

  • Molecular FormulaC25H29ClN4O
  • Average mass436.977 Da
  • Monoisotopic mass436.203003 Da
  • ChemSpider ID2758883

More details:

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

1-Propanone, 2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)- [ACD/Index Name]
2-[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-propanon [German] [ACD/IUPAC Name]
2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-propanone [ACD/IUPAC Name]
2-[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]-1-(1,3,4,5-tétrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-propanone [French] [ACD/IUPAC Name]
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)propan-1-one
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
488809-97-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.5±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 125.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2292.06
    ACD/KOC (pH 5.5): 7601.29
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3876.62
    ACD/KOC (pH 7.4): 12856.23
    Polar Surface Area: 43 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 342.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-010 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):  0.1917
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -15.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2661
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5443  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5888
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2982
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 20.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  1.05E+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 = 474.0029 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.247 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.399E+006
      Log Koc:  6.146 

 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 = 2.882 (BCF = 761.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.8E+014  hours   (2E+013 days)
    Half-Life from Model Lake : 5.236E+015  hours   (2.182E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       4.38e-008       0.542        1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.42            3.89e+004    0          
     Persistence Time: 8.78e+003 hr

    Click to predict properties on the Chemicalize site


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