ChemSpider 2D Image | 4-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-8-methyl-5H-pyrimido[5,4-b]indole | C23H25N5

4-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-8-methyl-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC23H25N5
  • Average mass371.478 Da
  • Monoisotopic mass371.210999 Da
  • ChemSpider ID1469799

More details:

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

4-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-8-methyl-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
4-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-8-methyl-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
4-[4-(2,3-Diméthylphényl)-1-pipérazinyl]-8-méthyl-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
5H-Pyrimido[5,4-b]indole, 4-[4-(2,3-dimethylphenyl)-1-piperazinyl]-8-methyl- [ACD/Index Name]
1-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-6-methyl-9H-2,4,9-triaza-fluorene
374614-13-8 [RN]

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

ZINC02289255 [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: 628.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.8±31.5 °C
    Index of Refraction: 1.698
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 27.61
    ACD/KOC (pH 5.5): 100.42
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1504.54
    ACD/KOC (pH 7.4): 5472.62
    Polar Surface Area: 48 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 298.8±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.004608
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3676 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.054E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3242
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6441  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5302  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3019
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5770
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 19.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  4.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 443.1441 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.378 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.202E+005
      Log Koc:  5.623 

 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 = 3.707 (BCF = 5095)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.657E+012  hours   (6.904E+010 days)
    Half-Life from Model Lake : 1.808E+013  hours   (7.532E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       8.43e-007       0.579        1000       
   Water     1.58            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  32.6            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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