ChemSpider 2D Image | Ethyl 4-({[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetyl)-1-piperazinecarboxylate | C20H23N7O3S

Ethyl 4-({[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetyl)-1-piperazinecarboxylate

  • Molecular FormulaC20H23N7O3S
  • Average mass441.507 Da
  • Monoisotopic mass441.158295 Da
  • ChemSpider ID18372722

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[[3-(4-methylphenyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]thio]acetyl]-, ethyl ester [ACD/Index Name]
4-(2-{[3-(4-Méthylphényl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acétyl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-({[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
863459-12-5 [RN]
ethyl 4-(2-((3-(p-tolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)acetyl)piperazine-1-carboxylate
ethyl 4-(2-{[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetyl)piperazine-1-carboxylate
ethyl 4-[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 664.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.6±34.3 °C
    Index of Refraction: 1.709
    Molar Refractivity: 119.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.01
    ACD/KOC (pH 5.5): 338.57
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.01
    ACD/KOC (pH 7.4): 338.59
    Polar Surface Area: 132 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 305.3±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-014  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  241.1
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -19.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8817
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0477  (months      )
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2575
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0884
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  6.95E+007 
   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 =  65.2024 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.161E+005
      Log Koc:  5.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+018  hours   (6.073E+016 days)
    Half-Life from Model Lake :  1.59E+019  hours   (6.626E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.41e-010       3.94         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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