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Search term: KZAQFAGWXZOUIA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-allyl-3-(2-hydroxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione | C11H11N3OS

4-allyl-3-(2-hydroxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID11678303

More details:






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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)- [ACD/Index Name]
4-allyl-3-(2-hydroxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-Allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Allyl-5-(2-hydroxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
2-(4-Allyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenol
2-(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
2-(4-prop-2-enyl-5-sulfanyl-1,2,4-triazol-3-yl)phenol
2-(4-prop-2-enyl-5-thioxo-1,2,4-triazolin-3-yl)phenol
2-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00559328 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 213.8±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 9.52
ACD/KOC (pH 5.5): 117.67
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 90 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 178.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 2.63E-006 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):  658.4
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1780.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.709E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7523
   Biowin2 (Non-Linear Model)     :   0.6467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3405
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 11.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  0.0736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2829 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.458E+004
      Log Koc:  4.737 

 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 = 1.308 (BCF = 20.32)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.694E+007  hours   (1.122E+006 days)
    Half-Life from Model Lake : 2.938E+008  hours   (1.224E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000372        4.11         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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