ChemSpider 2D Image | 4-Benzyl-1-(1-phenyl-1H-tetrazol-5-yl)piperidine | C19H21N5

4-Benzyl-1-(1-phenyl-1H-tetrazol-5-yl)piperidine

  • Molecular FormulaC19H21N5
  • Average mass319.404 Da
  • Monoisotopic mass319.179688 Da
  • ChemSpider ID615432

More details:

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

4-Benzyl-1-(1-phenyl-1H-tetrazol-5-yl)piperidin [German] [ACD/IUPAC Name]
4-Benzyl-1-(1-phenyl-1H-tetrazol-5-yl)piperidine [ACD/IUPAC Name]
4-Benzyl-1-(1-phényl-1H-tétrazol-5-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(phenylmethyl)-1-(1-phenyl-1H-tetrazol-5-yl)- [ACD/Index Name]
1-phenyl-5-[4-benzylpiperidyl]-1,2,3,4-tetraazole
379249-80-6 [RN]
4-benzyl-1-(1-phenyl-1H-tetraazol-5-yl)piperidine
4-benzyl-1-(1-phenyltetrazol-5-yl)piperidine
AC1LE3OZ
AGN-PC-0JV7FW
More...

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

AF-399/40714903 [DBID]
MLS000035982 [DBID]
SMR000062251 [DBID]
ZINC00091437 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 496.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.1±24.0 °C
    Index of Refraction: 1.669
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 421.23
    ACD/KOC (pH 5.5): 2631.63
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 421.25
    ACD/KOC (pH 7.4): 2631.79
    Polar Surface Area: 47 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 260.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  1.631
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.6048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.0402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2051
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3191
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  39.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7017 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.412E+005
      Log Koc:  5.925 

 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 = 2.692 (BCF = 492.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+008  hours   (1.115E+007 days)
    Half-Life from Model Lake : 2.919E+009  hours   (1.216E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       7.86e-005       5.74         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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