ChemSpider 2D Image | 1-(Adamantan-1-yl)-2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C23H29N3O2S

1-(Adamantan-1-yl)-2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID4102938

More details:

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

1-(Adamantan-1-yl)-2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-{[5-(3-éthoxyphényl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(1-adamantyl)-2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}ethanone
1-(adamantan-1-yl)-2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-adamantanyl-2-[5-(3-ethoxyphenyl)-4-methyl(1,2,4-triazol-3-ylthio)]ethan-1-one
2-{[5-(3-ethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(tricyclo[3.3.1.13,7]dec-1-yl)ethanone
698992-58-4 [RN]

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

A3674/0155772 [DBID]
ZINC04629087 [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: 594.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.3±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3398.08
    ACD/KOC (pH 5.5): 11728.58
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3398.25
    ACD/KOC (pH 7.4): 11729.14
    Polar Surface Area: 82 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 302.2±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-011  (Modified Grain method)
    Subcooled liquid VP: 6.06E-009 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):  0.08304
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -9.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9969  (months      )
   Biowin4 (Primary Survey Model) :   3.1554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1565
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8026
 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):  8.08E-007 Pa (6.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7416 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.615E+006
      Log Koc:  6.208 

 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 = 3.353 (BCF = 2253)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+008  hours   (1.17E+007 days)
    Half-Life from Model Lake : 3.063E+009  hours   (1.276E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00305         3.3          1000       
   Water     5.18            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  27.5            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

    Click to predict properties on the Chemicalize site


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