ChemSpider 2D Image | 9-(1-Piperazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazoline | C13H18N6

9-(1-Piperazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazoline

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID1196660

More details:






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

[1,2,4]Triazolo[5,1-b]quinazoline, 5,6,7,8-tetrahydro-9-(1-piperazinyl)- [ACD/Index Name]
9-(1-Piperazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin [German] [ACD/IUPAC Name]
9-(1-Piperazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazoline [ACD/IUPAC Name]
9-(1-Pipérazinyl)-5,6,7,8-tétrahydro[1,2,4]triazolo[5,1-b]quinazoline [French] [ACD/IUPAC Name]
9-Piperazin-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

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

ASN 09858146 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.807
Molar Refractivity: 72.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.81
Polar Surface Area: 58 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 168.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 5.02E-006 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):  1.302e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -12.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.3502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.0933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0927
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1206
 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):  0.000669 Pa (5.02E-006 mm Hg)
  Log Koa (Koawin est  ): 13.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  21.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4537 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.504E+004
      Log Koc:  4.177 

 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 = 0.401 (BCF = 2.517)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+011  hours   (5.18E+009 days)
    Half-Life from Model Lake : 1.356E+012  hours   (5.65E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.59e-008       1.78         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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