ChemSpider 2D Image | 2-{[3-(4-Fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}-1-(1-piperidinyl)ethanone | C18H19FN6OS

2-{[3-(4-Fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}-1-(1-piperidinyl)ethanone

  • Molecular FormulaC18H19FN6OS
  • Average mass386.447 Da
  • Monoisotopic mass386.132507 Da
  • ChemSpider ID5463851

More details:

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

2-{[3-(4-Fluorbenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-{[3-(4-Fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-{[3-(4-Fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[3-[(4-fluorophenyl)methyl]-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]thio]-1-(1-piperidinyl)- [ACD/Index Name]
2-((3-(4-fluorobenzyl)-3h-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)-1-(piperidin-1-yl)ethan-1-one
2-((3-(4-fluorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)-1-(piperidin-1-yl)ethanone
2-({3-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}sulfanyl)-1-(piperidin-1-yl)ethan-1-one
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-piperidin-1-ylethanone
863453-08-1 [RN]

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

ZINC04166413 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 631.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.7±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.35
    ACD/KOC (pH 5.5): 446.63
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.35
    ACD/KOC (pH 7.4): 446.66
    Polar Surface Area: 102 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 60.0±7.0 dyne/cm
    Molar Volume: 263.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-009 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):  60.76
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4727.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0363
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8840  (months      )
   Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1601
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7904
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  5.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4800 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.162E+005
      Log Koc:  5.619 

 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 = 0.910 (BCF = 8.137)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.401E+012  hours   (3.5E+011 days)
    Half-Life from Model Lake : 9.165E+013  hours   (3.819E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.07e-007       5.77         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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