ChemSpider 2D Image | 1-Phenyl-4-(1-phenyl-1H-tetrazol-5-yl)piperazine | C17H18N6

1-Phenyl-4-(1-phenyl-1H-tetrazol-5-yl)piperazine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID620008

More details:






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

1-Phenyl-4-(1-phenyl-1H-tetrazol-5-yl)piperazin [German] [ACD/IUPAC Name]
1-Phenyl-4-(1-phenyl-1H-tetrazol-5-yl)piperazine [ACD/IUPAC Name]
1-Phenyl-4-(1-phenyl-1H-tetrazol-5-yl)-piperazine
1-Phényl-4-(1-phényl-1H-tétrazol-5-yl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-phenyl-4-(1-phenyl-1H-tetrazol-5-yl)- [ACD/Index Name]
1-phenyl-4-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)piperazine
1-phenyl-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine
1-phenyl-4-(1-phenyltetrazol-5-yl)piperazine
1-phenyl-5-(4-phenylpiperazinyl)-1,2,3,4-tetraazole
339105-50-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09858656 [DBID]
MLS000113812 [DBID]
SMR000109704 [DBID]
ZINC00102184 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.7±32.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 91.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 24.97
    ACD/KOC (pH 5.5): 326.07
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.39
    ACD/KOC (pH 7.4): 409.79
    Polar Surface Area: 50 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 238.7±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) =  2.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.78E-009  (Modified Grain method)
        Subcooled liquid VP: 4.66E-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):  63.17
           log Kow used: 2.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1965.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.40E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.603E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.64  (KowWin est)
      Log Kaw used:  -12.008  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.648
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4473
       Biowin2 (Non-Linear Model)     :   0.1007
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0565  (months      )
       Biowin4 (Primary Survey Model) :   2.8395  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2079
       Biowin6 (MITI Non-Linear Model):   0.0029
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3116
     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):  6.21E-005 Pa (4.66E-007 mm Hg)
      Log Koa (Koawin est  ): 14.648
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0483 
           Octanol/air (Koa) model:  109 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.636 
           Mackay model           :  0.794 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.1945 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.715 (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 = 1.330 (BCF = 21.37)
           log Kow used: 2.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.27E+010  hours   (1.779E+009 days)
        Half-Life from Model Lake : 4.658E+011  hours   (1.941E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.56  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.46  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       4.51e-007       1.28         1000       
       Water     13.2            1.44e+003    1000       
       Soil      86.7            2.88e+003    1000       
       Sediment  0.149           1.3e+004     0          
         Persistence Time: 2.48e+003 hr
    
    
    
    
                        

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