ChemSpider 2D Image | N-(Adamantan-1-yl)-2-({5-[(2,4-dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C24H32N4O2S

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

  • Molecular FormulaC24H32N4O2S
  • Average mass440.602 Da
  • Monoisotopic mass440.224609 Da
  • ChemSpider ID4996200

More details:

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

Acetamide, 2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-({5-[(2,4-dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-({5-[(2,4-dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-({5-[(2,4-diméthylphénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
2-({5-[(2,4-dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide
879035-69-5 [RN]
N-(1-adamantyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(adamantan-1-yl)-2-{[5-(2,4-dimethylphenoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-Adamantan-1-yl-2-[5-(2,4-dimethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

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

ASN 13401590 [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: 1.693
    Molar Refractivity: 123.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2267.85
    ACD/KOC (pH 5.5): 8780.93
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2267.94
    ACD/KOC (pH 7.4): 8781.26
    Polar Surface Area: 94 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 322.0±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-013  (Modified Grain method)
    Subcooled liquid VP: 8.88E-011 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):  0.04613
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -13.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8053
   Biowin2 (Non-Linear Model)     :   0.7545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7513  (months      )
   Biowin4 (Primary Survey Model) :   3.2041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0482
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5805
 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):  1.18E-008 Pa (8.88E-011 mm Hg)
  Log Koa (Koawin est  ): 18.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  253 
       Octanol/air (Koa) model:  6.65E+005 
   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 =  68.7925 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.866 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    :  1.835E+006
      Log Koc:  6.264 

 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 = 3.419 (BCF = 2625)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.084E+011  hours   (2.535E+010 days)
    Half-Life from Model Lake : 6.637E+012  hours   (2.765E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.000121        3.73         1000       
   Water     4.69            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  29.9            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

    Click to predict properties on the Chemicalize site


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