ChemSpider 2D Image | 1-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]adamantan-2-yl}piperazine | C23H32N6

1-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]adamantan-2-yl}piperazine

  • Molecular FormulaC23H32N6
  • Average mass392.540 Da
  • Monoisotopic mass392.268860 Da
  • ChemSpider ID21278608

More details:

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

1-[2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]tricyclo[3.3.1.13,7]dec-2-yl]piperazine
1-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]adamantan-2-yl}piperazin [German] [ACD/IUPAC Name]
1-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]adamantan-2-yl}piperazine [ACD/IUPAC Name]
1-{2-[1-(2,6-Diméthylphényl)-1H-tétrazol-5-yl]adamantan-2-yl}pipérazine [French] [ACD/IUPAC Name]
954240-11-0 [RN]
Piperazine, 1-[2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]tricyclo[3.3.1.13,7]dec-2-yl]- [ACD/Index Name]
1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-adamantyl]piperazine
1-{2-[1-(2,6-Dimethyl-phenyl)-1H-tetrazol-5-yl]-adamantan-2-yl}-piperazine
1-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]tricyclo[3.3.1.13,7]dec-2-yl}piperazine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.2±32.9 °C
    Index of Refraction: 1.761
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.08
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 4.76
    ACD/KOC (pH 7.4): 26.61
    Polar Surface Area: 59 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 275.6±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  212.5
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4346
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7395  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7462  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1047
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3479
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2273 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.942E+006
      Log Koc:  6.841 

 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 = 1.295 (BCF = 19.73)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.395E+012  hours   (2.248E+011 days)
    Half-Life from Model Lake : 5.886E+013  hours   (2.452E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       7.37e-008       1.26         1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

    Click to predict properties on the Chemicalize site


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