ChemSpider 2D Image | phenyl[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methanol | C12H13N3OS

phenyl[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methanol

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID2245136

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

21358-27-0 [RN]
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(hydroxyphenylmethyl)-4-(2-propen-1-yl)- [ACD/Index Name]
4-Allyl-5-[hydroxy(phenyl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Allyl-5-[hydroxy(phenyl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Allyl-5-[hydroxy(phényl)méthyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
phenyl[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methanol
(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol
3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
4H-1,2,4-triazole-3-methanol, 5-mercapto-α-phenyl-4-(2-propenyl)
4H-1,2,4-triazole-3-methanol, 5-mercapto-α-phenyl-4-(2-propenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3134/0132509 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 370.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 177.8±30.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.19
    ACD/KOC (pH 5.5): 128.08
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.37
    ACD/KOC (pH 7.4): 90.39
    Polar Surface Area: 80 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 194.1±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) =  2.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  465.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.36E-011  (Modified Grain method)
        Subcooled liquid VP: 2.13E-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):  171.7
           log Kow used: 2.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  202.64 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.48E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.368E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.52  (KowWin est)
      Log Kaw used:  -9.847  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.367
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1268
       Biowin2 (Non-Linear Model)     :   0.9940
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7804  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8307  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3635
       Biowin6 (MITI Non-Linear Model):   0.2065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0195
     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):  2.84E-007 Pa (2.13E-009 mm Hg)
      Log Koa (Koawin est  ): 12.367
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.6 
           Octanol/air (Koa) model:  0.571 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.979 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 177.1038 E-12 cm3/molecule-sec
          Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.725 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  136.5
          Log Koc:  2.135 
    
     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 = 0.592 (BCF = 3.909)
           log Kow used: 2.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.646E+008  hours   (1.102E+007 days)
        Half-Life from Model Lake : 2.886E+009  hours   (1.203E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.15  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.05  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       0.0271          1.36         1000       
       Water     20.2            360          1000       
       Soil      79.6            720          1000       
       Sediment  0.145           3.24e+003    0          
         Persistence Time: 667 hr
    
    
    
    
                        

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