ChemSpider 2D Image | TCMDC-124482 | C23H26N6O3S

TCMDC-124482

  • Molecular FormulaC23H26N6O3S
  • Average mass466.556 Da
  • Monoisotopic mass466.178711 Da
  • ChemSpider ID1241440

More details:

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

1-Piperazineethanol, 4-[[2-methyl-5-(6-methyl-1,2,4-triazolo[3,4-a]phthalazin-3-yl)phenyl]sulfonyl]- [ACD/Index Name]
2-(4-{[2-Méthyl-5-(6-méthyl[1,2,4]triazolo[3,4-a]phtalazin-3-yl)phényl]sulfonyl}-1-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
2-(4-{[2-Methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]sulfonyl}-1-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-{[2-Methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]sulfonyl}-1-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-(4-{[2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]sulfonyl}piperazin-1-yl)ethanol
TCMDC-124482
2-[4-[2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]sulfonylpiperazin-1-yl]ethanol
2-{4-[2-Methyl-5-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-benzenesulfonyl]-piperazin-1-yl}-ethanol
4-(2-hydroxyethyl)-1-{[2-methyl-5-(5-methyl(7-hydro-1,2,4-triazolo[3,4-a]phthalazin-8-yl))phenyl]sulfonyl}piperazine
697245-23-1 [RN]

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

A3653/0154931 [DBID]
MLS000049674 [DBID]
SMR000076289 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.668522672 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 127.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 7.82
ACD/KOC (pH 5.5): 68.56
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 107.04
ACD/KOC (pH 7.4): 938.19
Polar Surface Area: 112 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 322.3±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-019  (Modified Grain method)
    Subcooled liquid VP: 3.96E-016 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):  38.71
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7887.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -20.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5882
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9236  (months      )
   Biowin4 (Primary Survey Model) :   2.8790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2814
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9456
 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):  5.28E-014 Pa (3.96E-016 mm Hg)
  Log Koa (Koawin est  ): 21.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+007 
       Octanol/air (Koa) model:  1.34E+009 
   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 = 139.6877 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 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    :  1.176E+005
      Log Koc:  5.070 

 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 = -0.107 (BCF = 0.7815)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.949E+018  hours   (2.895E+017 days)
    Half-Life from Model Lake :  7.58E+019  hours   (3.158E+018 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       7.91e-006       1.84         1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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