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

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

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID4995890

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-(3-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-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(5-{[2-(Adamantan-1-ylamino)-2-oxoéthyl]sulfanyl}-4-méthyl-4H-1,2,4-triazol-3-yl)-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, N-(3-methoxyphenyl)-4-methyl-5-[[2-oxo-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl]thio]- [ACD/Index Name]
2-(5-{[2-(1-adamantylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3-methoxyphenyl)acetamide
2-[(5-{2-[(3-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-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
879038-31-0 [RN]
N-(adamantan-1-yl)-2-[(5-{[(3-methoxyphenyl)carbamoyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

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

ASN 13392446 [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: 3.61
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.55
    ACD/KOC (pH 5.5): 1896.57
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.55
    ACD/KOC (pH 7.4): 1896.63
    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 = 168.9753 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.760 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        1.52         1000       
       Water     5.19            4.32e+003    1000       
       Soil      94.4            8.64e+003    1000       
       Sediment  0.383           3.89e+004    0          
         Persistence Time: 7.33e+003 hr
    
    
    
    
                        

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