ChemSpider 2D Image | 3-Benzyl-7-[4-(ethylsulfonyl)-1-piperazinyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine | C17H21N7O2S

3-Benzyl-7-[4-(ethylsulfonyl)-1-piperazinyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine

  • Molecular FormulaC17H21N7O2S
  • Average mass387.459 Da
  • Monoisotopic mass387.147736 Da
  • ChemSpider ID21094936

More details:

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

3-Benzyl-7-[4-(ethylsulfonyl)-1-piperazinyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin [German] [ACD/IUPAC Name]
3-Benzyl-7-[4-(ethylsulfonyl)-1-piperazinyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine [ACD/IUPAC Name]
3-Benzyl-7-[4-(éthylsulfonyl)-1-pipérazinyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine [French] [ACD/IUPAC Name]
3H-1,2,3-Triazolo[4,5-d]pyrimidine, 7-[4-(ethylsulfonyl)-1-piperazinyl]-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-7-[4-(ethylsulfonyl)piperazino]-3H-[1,2,3]triazolo[4,5-d]pyrimidine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 637.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.5±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 101.72
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 110.04
Polar Surface Area: 105 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 65.2±7.0 dyne/cm
Molar Volume: 262.8±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  151.5
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3347e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -14.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4859
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1101  (months      )
   Biowin4 (Primary Survey Model) :   3.0056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4030
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1341
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1299 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.649E+005
      Log Koc:  5.217 

 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 = 0.547 (BCF = 3.525)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.925E+012  hours   (2.052E+011 days)
    Half-Life from Model Lake : 5.373E+013  hours   (2.239E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.35e-006       1.96         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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