ChemSpider 2D Image | 4-[4-(4-Methoxyphenyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole | C21H21N5O

4-[4-(4-Methoxyphenyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC21H21N5O
  • Average mass359.424 Da
  • Monoisotopic mass359.174622 Da
  • ChemSpider ID1217611

More details:

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

4-[4-(4-Methoxyphenyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
4-[4-(4-Methoxyphenyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
4-[4-(4-Méthoxyphényl)-1-pipérazinyl]-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
5H-Pyrimido[5,4-b]indole, 4-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-methoxyphenyl)-4-{5H-pyrimido[5,4-b]indol-4-yl}piperazine
338419-63-9 [RN]
4-[4-(4-methoxyphenyl)piperazino]-5H-pyrimid[5,4-b]indole
4-[4-(4-methoxyphenyl)piperazino]-5H-pyrimido[5,4-b]indole
methyl 4-[4-(5H-pyrimido[5,4-b]indol-4-yl)tetrahydro-1-pyrazinyl]phenyl ether
MFCD00141075 [MDL number]

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

Bionet1_000690 [DBID]
MLS000539554 [DBID]
SMR000125212 [DBID]
ZINC01388028 [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: 631.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.6±31.5 °C
    Index of Refraction: 1.713
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 3.08
    ACD/KOC (pH 5.5): 22.13
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 155.07
    ACD/KOC (pH 7.4): 1113.46
    Polar Surface Area: 57 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 274.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-011  (Modified Grain method)
    Subcooled liquid VP: 9.05E-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):  0.7592
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.466E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -14.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0641
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7022  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7219  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3360
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8319
 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):  1.21E-006 Pa (9.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  7.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5657 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.756E+004
      Log Koc:  4.830 

 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 = 1.775 (BCF = 59.51)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.74E+012  hours   (3.642E+011 days)
    Half-Life from Model Lake : 9.535E+013  hours   (3.973E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       3.55e-008       1.05         1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

    Click to predict properties on the Chemicalize site


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