ChemSpider 2D Image | 3-{3-[(4-Fluorobenzyl)amino]benzyl}-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine | C22H18FN7O

3-{3-[(4-Fluorobenzyl)amino]benzyl}-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID8288051

More details:






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

3-{3-[(4-Fluorbenzyl)amino]benzyl}-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amin [German] [ACD/IUPAC Name]
3-{3-[(4-Fluorobenzyl)amino]benzyl}-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine [ACD/IUPAC Name]
3-{3-[(4-Fluorobenzyl)amino]benzyl}-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine [French] [ACD/IUPAC Name]
3H-1,2,3-Triazolo[4,5-d]pyrimidin-5-amine, 3-[[3-[[(4-fluorophenyl)methyl]amino]phenyl]methyl]-7-(2-furanyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 719.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.1±35.7 °C
Index of Refraction: 1.731
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.79
ACD/KOC (pH 5.5): 1575.39
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.74
ACD/KOC (pH 7.4): 1635.38
Polar Surface Area: 108 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 284.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-013  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  5.489
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6043  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7840
 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):  9.24E-009 Pa (6.93E-011 mm Hg)
  Log Koa (Koawin est  ): 16.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  325 
       Octanol/air (Koa) model:  7.87E+003 
   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 = 199.5476 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   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    :  6.52E+006
      Log Koc:  6.814 

 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 = 1.690 (BCF = 48.97)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+012  hours   (5.174E+010 days)
    Half-Life from Model Lake : 1.355E+013  hours   (5.644E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       4.4e-005        1.29         1000       
   Water     6.26            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.76e+003 hr




                    

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