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Search term: MF = 'C_{12}H_{12}N_{4}OS'
ChemSpider 2D Image | 4-(1-p-Tolyl-1H-tetrazol-5-ylsulfanyl)-but-2-yn-1-ol | C12H12N4OS

4-(1-p-Tolyl-1H-tetrazol-5-ylsulfanyl)-but-2-yn-1-ol

  • Molecular FormulaC12H12N4OS
  • Average mass260.315 Da
  • Monoisotopic mass260.073181 Da
  • ChemSpider ID2255144

More details:

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

2-Butyn-1-ol, 4-[[1-(4-methylphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
4-(1-p-Tolyl-1H-tetrazol-5-ylsulfanyl)-but-2-yn-1-ol
4-{[1-(4-Methylphenyl)-1H-tetrazol-5-yl]sulfanyl}-2-butin-1-ol [German] [ACD/IUPAC Name]
4-{[1-(4-Methylphenyl)-1H-tetrazol-5-yl]sulfanyl}-2-butyn-1-ol [ACD/IUPAC Name]
4-{[1-(4-Méthylphényl)-1H-tétrazol-5-yl]sulfanyl}-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol
4-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}but-2-yn-1-ol
4-{[1-(4-methylphenyl)-1H-tetraazol-5-yl]sulfanyl}-2-butyn-1-ol
4-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}but-2-yn-1-ol
4-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]thio}-2-butyn-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/43261164 [DBID]
BAS 10848650 [DBID]
ZINC04434138 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 484.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 246.8±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 74.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.37
    ACD/KOC (pH 5.5): 198.36
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.38
    ACD/KOC (pH 7.4): 198.36
    Polar Surface Area: 89 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 204.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.79E-008 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):  2097
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -13.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.7325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2720
   Biowin6 (MITI Non-Linear Model):   0.0880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2673
 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):  3.72E-006 Pa (2.79E-008 mm Hg)
  Log Koa (Koawin est  ): 14.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6273 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6137
      Log Koc:  3.788 

 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 = -0.453 (BCF = 0.3523)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+012  hours   (1.03E+011 days)
    Half-Life from Model Lake : 2.698E+013  hours   (1.124E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.9e-007        6.02         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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