ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide | C17H20N6O4

N-(5-Methyl-1,2-oxazol-3-yl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide

  • Molecular FormulaC17H20N6O4
  • Average mass372.379 Da
  • Monoisotopic mass372.154602 Da
  • ChemSpider ID3372726

More details:

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

N-(5-Methyl-1,2-oxazol-3-yl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(5-methyl-3-isoxazolyl)-3-(3-nitro-1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
3-(3-Nitro-[1,2,4]triazol-1-yl)-adamantane-1-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
3-{3-nitro-1H-1,2,4-triazol-1-yl}-N-(5-methyl-3-isoxazolyl)-1-adamantanecarboxamide
444936-30-5 [RN]
AC1N4TCI
AGN-PC-0K28O9
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.829
    Molar Refractivity: 93.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.90
    ACD/KOC (pH 5.5): 204.83
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.90
    ACD/KOC (pH 7.4): 204.83
    Polar Surface Area: 132 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 84.0±7.0 dyne/cm
    Molar Volume: 212.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  69.32
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1622
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1203
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8181
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 15.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3290 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.772E+005
      Log Koc:  5.248 

 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 = 0.585 (BCF = 3.846)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.247E+012  hours   (3.436E+011 days)
    Half-Life from Model Lake : 8.997E+013  hours   (3.749E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.22e-007       1.46         1000       
   Water     32.7            4.32e+003    1000       
   Soil      67.2            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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