ChemSpider 2D Image | 2-({5-[Hydroxy(phenyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-2-propanyl)acetamide | C16H22N4O2S

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

  • Molecular FormulaC16H22N4O2S
  • Average mass334.436 Da
  • Monoisotopic mass334.146332 Da
  • ChemSpider ID2197742

More details:

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

2-({5-[Hydroxy(phenyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-({5-[Hydroxy(phenyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-({5-[Hydroxy(phényl)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[[5-(hydroxyphenylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
497837-69-1 [RN]
N-(tert-butyl)-2-({5-[hydroxy(phenyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
N-(tert-butyl)-2-[5-(hydroxyphenylmethyl)-4-methyl(1,2,4-triazol-3-ylthio)]acetamide
N-tert-butyl-2-({5-[hydroxy(phenyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
N-tert-butyl-2-[[5-[hydroxy(phenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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

BAS 05621464 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 93.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.71
    ACD/KOC (pH 5.5): 202.53
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.71
    ACD/KOC (pH 7.4): 202.53
    Polar Surface Area: 105 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 269.0±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-013  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  419.9
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37810 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.366E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -16.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1550
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4514
 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):  8.25E-009 Pa (6.19E-011 mm Hg)
  Log Koa (Koawin est  ): 17.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  363 
       Octanol/air (Koa) model:  7.52E+004 
   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 =  23.2577 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.519 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    :  7922
      Log Koc:  3.899 

 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 = -0.212 (BCF = 0.6142)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+014  hours   (1.851E+013 days)
    Half-Life from Model Lake : 4.847E+015  hours   (2.019E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.77e-007       11           1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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