ChemSpider 2D Image | 8-Ethoxy-4-[4-(2-pyridinyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole | C21H22N6O

8-Ethoxy-4-[4-(2-pyridinyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC21H22N6O
  • Average mass374.439 Da
  • Monoisotopic mass374.185516 Da
  • ChemSpider ID577406

More details:

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

5H-Pyrimido[5,4-b]indole, 8-ethoxy-4-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
8-Ethoxy-4-[4-(2-pyridinyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
8-Ethoxy-4-[4-(2-pyridinyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
8-Éthoxy-4-[4-(2-pyridinyl)-1-pipérazinyl]-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
844836-79-9 [RN]
8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
8-ethoxy-4-[4-(2-pyridyl)piperazino]-5H-pyrimid[5,4-b]indole
8-ethoxy-4-[4-(pyridin-2-yl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
AC1LDA5O
AGN-PC-0JULD3
More...

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

MLS000041479 [DBID]
SMR000044529 [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: 642.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.6±31.5 °C
    Index of Refraction: 1.704
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 9.20
    ACD/KOC (pH 7.4): 77.24
    Polar Surface Area: 70 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 68.9±3.0 dyne/cm
    Molar Volume: 283.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-012  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  0.1061
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.015E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -17.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1361
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5898  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2153
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7916
 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-007 Pa (9.08E-010 mm Hg)
  Log Koa (Koawin est  ): 21.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  1.49E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.7195 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.830 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    :  1.246E+005
      Log Koc:  5.096 

 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 = 2.463 (BCF = 290.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+016  hours   (9.061E+014 days)
    Half-Life from Model Lake : 2.372E+017  hours   (9.884E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.35e-010       0.928        1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement