ChemSpider 2D Image | N-{[4-(4-Bromophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide | C21H25BrN4OS

N-{[4-(4-Bromophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide

  • Molecular FormulaC21H25BrN4OS
  • Average mass461.418 Da
  • Monoisotopic mass460.093231 Da
  • ChemSpider ID3270249

More details:

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

N-{[4-(4-Bromophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{[4-(4-Bromophényl)-5-(méthylsulfanyl)-4H-1,2,4-triazol-3-yl]méthyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-{[4-(4-Bromphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[4-(4-bromophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
(1S,3s)-N-((4-(4-bromophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl)methyl)adamantane-1-carboxamide
476441-84-6 [RN]
N-{[4-(4-bromophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2052.84
ACD/KOC (pH 5.5): 8176.67
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2052.90
ACD/KOC (pH 7.4): 8176.92
Polar Surface Area: 85 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 281.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  0.05349
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.618E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -14.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4438
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7772  (months      )
   Biowin4 (Primary Survey Model) :   3.0805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1364
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 20.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  3.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9716 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.904E+006
      Log Koc:  6.898 

 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 = 3.243 (BCF = 1748)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.819E+013  hours   (2.008E+012 days)
    Half-Life from Model Lake : 5.257E+014  hours   (2.19E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       9.71e-007       6.42         1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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