ChemSpider 2D Image | N-{[4-Butyl-5-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide | C27H37N5O2S

N-{[4-Butyl-5-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide

  • Molecular FormulaC27H37N5O2S
  • Average mass495.680 Da
  • Monoisotopic mass495.266785 Da
  • ChemSpider ID3337475

More details:

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

N-{[4-Butyl-5-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{[4-Butyl-5-({2-[(4-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{[4-Butyl-5-({2-[(4-méthylphényl)amino]-2-oxoéthyl}sulfanyl)-4H-1,2,4-triazol-3-yl]méthyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[4-butyl-5-[[2-[(4-methylphenyl)amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
C592-2047

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

NCGC00110469-01 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 140.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3095.55
ACD/KOC (pH 5.5): 10971.25
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3095.75
ACD/KOC (pH 7.4): 10971.97
Polar Surface Area: 114 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 366.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-017  (Modified Grain method)
    Subcooled liquid VP: 6.25E-014 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):  0.02266
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0067  (months      )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0692
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2898
 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):  8.33E-012 Pa (6.25E-014 mm Hg)
  Log Koa (Koawin est  ): 19.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+005 
       Octanol/air (Koa) model:  9.08E+006 
   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 =  62.6387 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.049 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    :  1.274E+007
      Log Koc:  7.105 

 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 = 3.382 (BCF = 2410)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.875E+012  hours   (4.115E+011 days)
    Half-Life from Model Lake : 1.077E+014  hours   (4.489E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0126          4.1          1000       
   Water     5.23            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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