ChemSpider 2D Image | (4-Benzyl-piperidin-1-yl)-(4-tetrazol-1-yl-phenyl)-methanone | C20H21N5O

(4-Benzyl-piperidin-1-yl)-(4-tetrazol-1-yl-phenyl)-methanone

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID1183596

More details:






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

(4-Benzyl-1-piperidinyl)[4-(1H-tetrazol-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)[4-(1H-tetrazol-1-yl)phenyl]methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)[4-(1H-tétrazol-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-piperidin-1-yl)-(4-tetrazol-1-yl-phenyl)-methanone
Methanone, [4-(phenylmethyl)-1-piperidinyl][4-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)[4-(1H-tetrazol-1-yl)phenyl]methanone
(4-benzylpiperidin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
4-benzyl-1-[4-(1H-tetrazol-1-yl)benzoyl]piperidine
626216-10-2 [RN]

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

ASN 07088359 [DBID]
ZINC01326081 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.1±30.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.65
    ACD/KOC (pH 5.5): 335.00
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.65
    ACD/KOC (pH 7.4): 335.01
    Polar Surface Area: 64 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 273.4±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) =  2.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  509.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
        Subcooled liquid VP: 1.54E-008 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):  56.84
           log Kow used: 2.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  49.932 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.87E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.102E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.40  (KowWin est)
      Log Kaw used:  -13.701  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.101
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9751
       Biowin2 (Non-Linear Model)     :   0.9586
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3244  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4883  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0770
       Biowin6 (MITI Non-Linear Model):   0.0088
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0303
     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):  2.05E-006 Pa (1.54E-008 mm Hg)
      Log Koa (Koawin est  ): 16.101
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.46 
           Octanol/air (Koa) model:  3.1E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.981 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.0383 E-12 cm3/molecule-sec
          Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.206 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.487E+005
          Log Koc:  5.977 
    
     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 = 1.151 (BCF = 14.16)
           log Kow used: 2.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.241E+012  hours   (9.337E+010 days)
        Half-Life from Model Lake : 2.445E+013  hours   (1.019E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.84  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.74  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       3.45e-007       6.41         1000       
       Water     17.1            900          1000       
       Soil      82.8            1.8e+003     1000       
       Sediment  0.117           8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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