ChemSpider 2D Image | N-(4-Methyl-2-pyridinyl)-3-(2H-tetrazol-2-yl)-1-adamantanecarboxamide | C18H22N6O

N-(4-Methyl-2-pyridinyl)-3-(2H-tetrazol-2-yl)-1-adamantanecarboxamide

  • Molecular FormulaC18H22N6O
  • Average mass338.407 Da
  • Monoisotopic mass338.185516 Da
  • ChemSpider ID3952772

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

N-(4-Methyl-2-pyridinyl)-3-(2H-tetrazol-2-yl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(4-Methyl-2-pyridinyl)-3-(2H-tetrazol-2-yl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(4-Méthyl-2-pyridinyl)-3-(2H-tétrazol-2-yl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(4-methyl-2-pyridinyl)-3-(2H-tetrazol-2-yl)- [ACD/Index Name]
3-Tetrazol-2-yl-adamantane-1-carboxylic acid (4-methyl-pyridin-2-yl)-amide
676583-38-3 [RN]
N-(4-methyl(2-pyridyl))(3-(1,2,3,4-tetraazol-2-yl)adamantanyl)carboxamide
N-(4-methyl-2-pyridinyl)-3-(2H-tetraazol-2-yl)-1-adamantanecarboxamide
N-(4-methylpyridin-2-yl)-3-(2H-tetrazol-2-yl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-(4-methylpyridin-2-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922998 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.790
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 97.96
    ACD/KOC (pH 5.5): 914.52
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.44
    ACD/KOC (pH 7.4): 956.39
    Polar Surface Area: 86 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 68.4±7.0 dyne/cm
    Molar Volume: 221.2±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.25  (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):  99.7
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7962.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.119E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3288
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6838  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1513
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1539
 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  ): 15.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  525 
   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 =  31.2874 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.102 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    :  2.834E+005
      Log Koc:  5.452 

 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 = 0.980 (BCF = 9.546)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.226E+011  hours   (2.594E+010 days)
    Half-Life from Model Lake : 6.792E+012  hours   (2.83E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       5.56e-007       8.21         1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

    Click to predict properties on the Chemicalize site


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