ChemSpider 2D Image | 8-Methoxy-N-[2-(1-piperidinyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine | C18H23N5O

8-Methoxy-N-[2-(1-piperidinyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine

  • Molecular FormulaC18H23N5O
  • Average mass325.408 Da
  • Monoisotopic mass325.190247 Da
  • ChemSpider ID577634

More details:

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

5H-Pyrimido[5,4-b]indol-4-amine, 8-methoxy-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
8-Methoxy-N-[2-(1-piperidinyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amin [German] [ACD/IUPAC Name]
8-Methoxy-N-[2-(1-piperidinyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine [ACD/IUPAC Name]
8-Méthoxy-N-[2-(1-pipéridinyl)éthyl]-5H-pyrimido[5,4-b]indol-4-amine [French] [ACD/IUPAC Name]
846066-29-3 [RN]
8-methoxy-N-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
8-methoxy-N-[2-(piperidin-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
GNF-PF-2458

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

MLS000041329 [DBID]
SMR000044922 [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: 579.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 18.32
    Polar Surface Area: 66 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 255.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-010  (Modified Grain method)
    Subcooled liquid VP: 2.79E-008 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):  20.53
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.902E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2855
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   3.0590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0725
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3480
 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):  3.72E-006 Pa (2.79E-008 mm Hg)
  Log Koa (Koawin est  ): 19.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  3.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.8049 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.541 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.578E+004
      Log Koc:  4.818 

 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 = 1.577 (BCF = 37.72)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.234E+014  hours   (3.014E+013 days)
    Half-Life from Model Lake : 7.892E+015  hours   (3.288E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       3.4e-010        0.818        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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