ChemSpider 2D Image | 1-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)octan-3-ol | C16H23N3OS

1-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)octan-3-ol

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID2138445

More details:

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

1-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)octan-3-ol
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(3-hydroxyoctyl)-4-phenyl- [ACD/Index Name]
5-(3-Hydroxyoctyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(3-Hydroxyoctyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3-Hydroxyoctyl)-4-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
1-(5-Mercapto-4-phenyl-4H-[1,2,4]triazol-3-yl)-octan-3-ol
1-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)-3-octanol
3-(3-hydroxyoctyl)-4-phenyl-1H-1,2,4-triazole-5-thione
339067-35-5 [RN]

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

BAS 00333918 [DBID]
MLS000568381 [DBID]
SMR000174502 [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: 428.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 213.1±29.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 89.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 106.25
    ACD/KOC (pH 5.5): 903.20
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 6.38
    ACD/KOC (pH 7.4): 54.21
    Polar Surface Area: 80 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 258.5±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-013  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  0.2126
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -7.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2075
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9503  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.2134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2652
 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):  1.04E-008 Pa (7.78E-011 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  289 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.3487 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 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    :  344.1
      Log Koc:  2.537 

 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 = 2.914 (BCF = 821.3)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+006  hours   (7.627E+004 days)
    Half-Life from Model Lake : 1.997E+007  hours   (8.32E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0669          1.12         1000       
   Water     11.9            360          1000       
   Soil      47.5            720          1000       
   Sediment  40.5            3.24e+003    0          
     Persistence Time: 758 hr

    Click to predict properties on the Chemicalize site


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