ChemSpider 2D Image | Ethyl 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-piperidinecarboxylate | C18H19FN4O2

Ethyl 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-piperidinecarboxylate

  • Molecular FormulaC18H19FN4O2
  • Average mass342.367 Da
  • Monoisotopic mass342.149200 Da
  • ChemSpider ID803264

More details:

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

1-(8-Fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate
Ethyl-1-(8-fluor-5H-pyrimido[5,4-b]indol-4-yl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(6-Fluoro-9H-2,4,9-triaza-fluoren-1-yl)-piperidine-4-carboxylic acid ethyl ester
155271-69-5 [RN]
375841-85-3 [RN]

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

ZINC00507913 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 538.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.6±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 8.49
    ACD/KOC (pH 5.5): 79.97
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 87.35
    ACD/KOC (pH 7.4): 822.28
    Polar Surface Area: 71 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 253.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-010  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.2575
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  862.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2565
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9210  (months      )
   Biowin4 (Primary Survey Model) :   3.3082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9428
 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):  8.2E-006 Pa (6.15E-008 mm Hg)
  Log Koa (Koawin est  ): 16.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  1.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7657 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.729E+004
      Log Koc:  4.572 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.291 (BCF = 195.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.828E+011  hours   (1.595E+010 days)
    Half-Life from Model Lake : 4.176E+012  hours   (1.74E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.74e-007       1.13         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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