ChemSpider 2D Image | 3-(3-Chloro-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylmethyl)-1-adamantanecarboxamide | C19H22ClN5O

3-(3-Chloro-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylmethyl)-1-adamantanecarboxamide

  • Molecular FormulaC19H22ClN5O
  • Average mass371.864 Da
  • Monoisotopic mass371.151276 Da
  • ChemSpider ID4397192

More details:

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

3-(3-Chlor-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylmethyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
3-(3-Chloro-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylmethyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
3-(3-Chloro-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylméthyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, 3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylmethyl)- [ACD/Index Name]
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide
3-(3-Chloro-[1,2,4]triazol-1-yl)-adamantane-1-carboxylic acid (pyridin-2-ylmethyl)-amide
3-(3-chloro-1,2,4-triazol-1-yl)-N-(pyridin-2-ylmethyl)adamantane-1-carboxamide
3-(3-chloro-1H-1,2,4-triazol-1-yl)-N-(pyridin-2-ylmethyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
492429-21-7 [RN]
AC1NQQHP
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    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: 1.762
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 38.87
    ACD/KOC (pH 5.5): 470.41
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.11
    ACD/KOC (pH 7.4): 497.51
    Polar Surface Area: 73 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 65.8±7.0 dyne/cm
    Molar Volume: 242.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-011  (Modified Grain method)
    Subcooled liquid VP: 7.06E-009 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):  735.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  492.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0758
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4782  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0310
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2871
 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):  9.41E-007 Pa (7.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  1.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2196 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.35E+006
      Log Koc:  6.371 

 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 = 1.187 (BCF = 15.37)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+012  hours   (5.037E+010 days)
    Half-Life from Model Lake : 1.319E+013  hours   (5.495E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       5.25e-007       7.29         1000       
   Water     13.1            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.51e+003 hr

    Click to predict properties on the Chemicalize site


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