ChemSpider 2D Image | 7,8-Dimethoxy-4-(4-phenyl-1-piperazinyl)-5H-pyrimido[5,4-b]indole | C22H23N5O2

7,8-Dimethoxy-4-(4-phenyl-1-piperazinyl)-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID1451235

More details:

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

5H-Pyrimido[5,4-b]indole, 7,8-dimethoxy-4-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
7,8-Dimethoxy-4-(4-phenyl-1-piperazinyl)-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
7,8-Dimethoxy-4-(4-phenyl-1-piperazinyl)-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
7,8-Diméthoxy-4-(4-phényl-1-pipérazinyl)-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1-(4-phenyl-piperazin-1-yl)-9H-2,4,9-triaza-fluorene
7,8-dimethoxy-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
835909-63-2 [RN]

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

ZINC02249323 [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: 627.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±31.5 °C
    Index of Refraction: 1.692
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 7.36
    ACD/KOC (pH 5.5): 54.71
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 167.12
    ACD/KOC (pH 7.4): 1242.54
    Polar Surface Area: 67 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 298.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  1.172
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.728E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3098
   Biowin2 (Non-Linear Model)     :   0.0705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4199
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  4.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.3953 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.909E+004
      Log Koc:  4.691 

 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 = 1.439 (BCF = 27.48)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+014  hours   (6.411E+012 days)
    Half-Life from Model Lake : 1.678E+015  hours   (6.993E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.08e-008       1.05         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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