ChemSpider 2D Image | N-[1-(3-Fluorobenzyl)-1H-indazol-5-yl]-5-{[(2S)-2-morpholinylmethoxy]methyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | C26H26FN7O2

N-[1-(3-Fluorobenzyl)-1H-indazol-5-yl]-5-{[(2S)-2-morpholinylmethoxy]methyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine

  • Molecular FormulaC26H26FN7O2
  • Average mass487.529 Da
  • Monoisotopic mass487.213196 Da
  • ChemSpider ID8393082

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-[1-(3-Fluorbenzyl)-1H-indazol-5-yl]-5-{[(2S)-2-morpholinylmethoxy]methyl}pyrrolo[2,1-f][1,2,4]triazin-4-amin [German] [ACD/IUPAC Name]
N-[1-(3-Fluorobenzyl)-1H-indazol-5-yl]-5-{[(2S)-2-morpholinylmethoxy]methyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine [ACD/IUPAC Name]
N-[1-(3-Fluorobenzyl)-1H-indazol-5-yl]-5-{[(2S)-2-morpholinylméthoxy]méthyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine [French] [ACD/IUPAC Name]
N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-{[(2S)-morpholin-2-ylmethoxy]methyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
Pyrrolo[2,1-f][1,2,4]triazin-4-amine, N-[1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl]-5-[[(2S)-2-morpholinylmethoxy]methyl]- [ACD/Index Name]
(S)-N-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((morpholin-2-ylmethoxy)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CHEMBL246284

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 50.93
Polar Surface Area: 91 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 340.5±7.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-012 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):  0.9552
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1977.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -21.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5870  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7423
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1379
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 24.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  2.05E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.7054 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.085 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.024E+006
      Log Koc:  6.306 

 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 = 1.872 (BCF = 74.48)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+020  hours   (8.416E+018 days)
    Half-Life from Model Lake : 2.204E+021  hours   (9.182E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       5.95e-012       0.736        1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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