ChemSpider 2D Image | 2-(2-Furyl)-5-[(7S,9aS)-7-{[(4-pyridinylmethyl)amino]methyl}octahydro-2H-pyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine | C23H28N10O

2-(2-Furyl)-5-[(7S,9aS)-7-{[(4-pyridinylmethyl)amino]methyl}octahydro-2H-pyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

  • Molecular FormulaC23H28N10O
  • Average mass460.535 Da
  • Monoisotopic mass460.244751 Da
  • ChemSpider ID9594690

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(2-Furyl)-5-[(7S,9aS)-7-{[(4-pyridinylmethyl)amino]methyl}octahydro-2H-pyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amin [German] [ACD/IUPAC Name]
2-(2-Furyl)-5-[(7S,9aS)-7-{[(4-pyridinylmethyl)amino]methyl}octahydro-2H-pyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine [ACD/IUPAC Name]
2-(2-Furyl)-5-[(7S,9aS)-7-{[(4-pyridinylméthyl)amino]méthyl}octahydro-2H-pyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a]pyrazine-7-methanamine, 2-[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]octahydro-N-(4-pyridinylmethyl)-, (7S,9aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.805
Molar Refractivity: 126.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.42
Polar Surface Area: 127 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 72.3±7.0 dyne/cm
Molar Volume: 295.3±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-015  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  2666
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -21.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1167
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3471  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5234  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7911
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0636
 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):  6.05E-010 Pa (4.54E-012 mm Hg)
  Log Koa (Koawin est  ): 23.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+003 
       Octanol/air (Koa) model:  5.64E+010 
   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 = 353.6868 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.774 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.437E+008
      Log Koc:  8.647 

 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 = 0.773 (BCF = 5.931)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.511E+019  hours   (2.296E+018 days)
    Half-Life from Model Lake : 6.012E+020  hours   (2.505E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.02e-011       0.726        1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr

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