ChemSpider 2D Image | 2-(2-Furyl)-N~7~-methyl-N~7~-{2-[4-(2,4,6-trifluorophenyl)-1-piperazinyl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine | C22H23F3N8O

2-(2-Furyl)-N7-methyl-N7-{2-[4-(2,4,6-trifluorophenyl)-1-piperazinyl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

  • Molecular FormulaC22H23F3N8O
  • Average mass472.466 Da
  • Monoisotopic mass472.194702 Da
  • ChemSpider ID9526863

More details:

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

[1,2,4]Triazolo[1,5-c]pyrimidine-5,7-diamine, 2-(2-furanyl)-N7-methyl-N7-[2-[4-(2,4,6-trifluorophenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
2-(2-Furyl)-N7-methyl-N7-{2-[4-(2,4,6-trifluorophenyl)-1-piperazinyl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine [ACD/IUPAC Name]
2-(2-Furyl)-N7-méthyl-N7-{2-[4-(2,4,6-trifluorophényl)-1-pipérazinyl]éthyl}[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine [French] [ACD/IUPAC Name]
2-(2-Furyl)-N7-methyl-N7-{2-[4-(2,4,6-trifluorphenyl)-1-piperazinyl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidin-5,7-diamin [German] [ACD/IUPAC Name]
2-(furan-2-yl)-N7-methyl-N7-{2-[4-(2,4,6-trifluorophenyl)piperazin-1-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
2-Furan-2-yl-N*7*-methyl-N*7*-{2-[4-(2,4,6-trifluoro-phenyl)-piperazin-1-yl]-ethyl}-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CHEMBL187071

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 24.62
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.01
ACD/KOC (pH 7.4): 200.78
Polar Surface Area: 92 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 312.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  21.03
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -15.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.7569
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0349  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2341  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7465
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  2.19E+006 
   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 = 325.5767 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.654 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    :  5.298E+006
      Log Koc:  6.724 

 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 = 1.749 (BCF = 56.07)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.074E+014  hours   (1.281E+013 days)
    Half-Life from Model Lake : 3.353E+015  hours   (1.397E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       5.74e-008       0.788        1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

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