ChemSpider 2D Image | 7-{2-[4-(2,4-Difluorophenyl)-1-piperazinyl]ethyl}-2-(2-furyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine | C22H21F2N9O

7-{2-[4-(2,4-Difluorophenyl)-1-piperazinyl]ethyl}-2-(2-furyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine

  • Molecular FormulaC22H21F2N9O
  • Average mass465.459 Da
  • Monoisotopic mass465.183716 Da
  • ChemSpider ID8087969

More details:

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

7-{2-[4-(2,4-Difluorophenyl)-1-piperazinyl]ethyl}-2-(2-furyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine [ACD/IUPAC Name]
7-{2-[4-(2,4-Difluorophényl)-1-pipérazinyl]éthyl}-2-(2-furyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine [French] [ACD/IUPAC Name]
7-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
7-{2-[4-(2,4-Difluorphenyl)-1-piperazinyl]ethyl}-2-(2-furyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amin [German] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 7-[2-[4-(2,4-difluorophenyl)-1-piperazinyl]ethyl]-2-(2-furanyl)- [ACD/Index Name]
10-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
377727-26-9 [RN]
7-{2-[4-(2,4-difluoro-phenyl)-piperazin-1-yl]-ethyl}-2-furan-2-yl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine
CHEMBL241109
CID 9912318
More...

    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: 1.776
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 3.90
    ACD/KOC (pH 5.5): 60.75
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.20
    ACD/KOC (pH 7.4): 252.57
    Polar Surface Area: 107 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 286.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-011 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):  5.761
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1766.9 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 :   3.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -16.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7383
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5187  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7300
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6875
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  7.33E+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 = 287.0865 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.825 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    :  1.266E+006
      Log Koc:  6.103 

 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 = 1.295 (BCF = 19.73)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.96E+015  hours   (1.65E+014 days)
    Half-Life from Model Lake :  4.32E+016  hours   (1.8E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.16e-007       0.894        1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement