ChemSpider 2D Image | 1-(1-Phenyl-1H-tetrazol-5-yl)-4-(2-pyridinyl)piperazine | C16H17N7

1-(1-Phenyl-1H-tetrazol-5-yl)-4-(2-pyridinyl)piperazine

  • Molecular FormulaC16H17N7
  • Average mass307.353 Da
  • Monoisotopic mass307.154541 Da
  • ChemSpider ID588128

More details:

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

1-(1-Phenyl-1H-tetrazol-5-yl)-4-(2-pyridinyl)piperazin [German] [ACD/IUPAC Name]
1-(1-Phenyl-1H-tetrazol-5-yl)-4-(2-pyridinyl)piperazine [ACD/IUPAC Name]
1-(1-Phényl-1H-tétrazol-5-yl)-4-(2-pyridinyl)pipérazine [French] [ACD/IUPAC Name]
1-(1-Phenyl-1H-tetrazol-5-yl)-4-(pyridin-2-yl)piperazine
Piperazine, 1-(1-phenyl-1H-tetrazol-5-yl)-4-(2-pyridinyl)- [ACD/Index Name]
1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-(pyridin-2-yl)piperazine
1-(1-phenyltetrazol-5-yl)-4-pyridin-2-ylpiperazine
1-phenyl-5-(4-(2-pyridyl)piperazinyl)-1,2,3,4-tetraazole
379249-77-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 276.0±32.9 °C
Index of Refraction: 1.724
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.92
Polar Surface Area: 63 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 227.3±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):  456.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-007 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):  182.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6001e+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 :   3.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1642
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8182  (months      )
   Biowin4 (Primary Survey Model) :   2.8144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2525
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7933
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (Koawin est  ): 16.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  2.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4496 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.628E+005
      Log Koc:  5.420 

 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 = 0.909 (BCF = 8.112)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+013  hours   (1.358E+012 days)
    Half-Life from Model Lake : 3.555E+014  hours   (1.481E+013 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       9.37e-010       3.15         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

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