ChemSpider 2D Image | 2-(5-{[2-(Adamantan-1-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)acetamide | C24H31N5O3S

2-(5-{[2-(Adamantan-1-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID4995999

More details:

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

2-(5-{[2-(Adamantan-1-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(5-{[2-(Adamantan-1-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(5-{[2-(Adamantan-1-ylamino)-2-oxoéthyl]sulfanyl}-4-méthyl-4H-1,2,4-triazol-3-yl)-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, N-(4-methoxyphenyl)-4-methyl-5-[[2-oxo-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl]thio]- [ACD/Index Name]
2-[(5-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide
2-[5-(Adamantan-1-ylcarbamoylmethylsulfanyl)-4-methyl-4H-[1,2,4]triazol-3-yl]-N-(4-methoxy-phenyl)-acetamide
2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
879038-49-0 [RN]

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

ASN 13395367 [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: 1.715
    Molar Refractivity: 127.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 203.20
    ACD/KOC (pH 5.5): 1561.71
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.22
    ACD/KOC (pH 7.4): 1561.88
    Polar Surface Area: 123 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 324.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.55E-013 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):  1.507
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.201E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -15.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9469
   Biowin2 (Non-Linear Model)     :   0.9440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7079  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6943
 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):  3.4E-011 Pa (2.55E-013 mm Hg)
  Log Koa (Koawin est  ): 19.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+004 
       Octanol/air (Koa) model:  4.55E+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 =  43.2877 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 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    :  1.653E+005
      Log Koc:  5.218 

 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 = 1.888 (BCF = 77.34)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.201E+014  hours   (1.751E+013 days)
    Half-Life from Model Lake : 4.583E+015  hours   (1.91E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       4.5e-005        5.93         1000       
   Water     5.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.382           3.89e+004    0          
     Persistence Time: 7.35e+003 hr

    Click to predict properties on the Chemicalize site


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