ChemSpider 2D Image | 1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone | C16H14N4O2S

1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone

  • Molecular FormulaC16H14N4O2S
  • Average mass326.373 Da
  • Monoisotopic mass326.083740 Da
  • ChemSpider ID502767

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

1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone
1-(4-Hydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-2-{[1-(4-méthylphényl)-1H-tétrazol-5-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-hydroxyphenyl)-2-[[1-(4-methylphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
1-(4-Hydroxyphenyl)-2-([1-(4-methylphenyl)-1H-tetraazol-5-yl]sulfanyl)ethanone
1-(4-hydroxyphenyl)-2-[1-(4-methylphenyl)(1,2,3,4-tetraazol-5-ylthio)]ethan-1-one
1-(4-hydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
1-(4-hydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethan-1-one
1-(4-hydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]thio}ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2654/0113119 [DBID]
ZINC00090490 [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: 591.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 311.6±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.33
    ACD/KOC (pH 5.5): 780.35
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 47.22
    ACD/KOC (pH 7.4): 476.45
    Polar Surface Area: 106 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 237.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  404.6
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7214.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.838E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7695
   Biowin2 (Non-Linear Model)     :   0.3559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0798
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5843
 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):  6.76E-007 Pa (5.07E-009 mm Hg)
  Log Koa (Koawin est  ): 18.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9179 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.969E+005
      Log Koc:  5.294 

 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 = 0.179 (BCF = 1.511)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+015  hours   (4.447E+013 days)
    Half-Life from Model Lake : 1.164E+016  hours   (4.852E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       2.14e-009       6.27         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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