ChemSpider 2D Image | 5-(4-Methoxyphenyl)-1H-1,2,4-triazole-3-thiol | C9H9N3OS

5-(4-Methoxyphenyl)-1H-1,2,4-triazole-3-thiol

  • Molecular FormulaC9H9N3OS
  • Average mass207.252 Da
  • Monoisotopic mass207.046631 Da
  • ChemSpider ID600480

More details:

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

1H-1,2,4-triazole-3-thiol, 5-(4-methoxyphenyl)-
33901-36-9 [RN]
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(4-methoxyphenyl)- [ACD/Index Name]
5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
5-(4-Methoxyphenyl)-1,2-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-1H-1,2,4-triazole-3-thiol
[33901-36-9] [RN]
3-(4-METHOXYPHENYL)-1,4-DIHYDRO-1,2,4-TRIAZOLE-5-THIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00609215 [DBID]
BIM-0019231.P001 [DBID]
BIM-0036911.P001 [DBID]
CBMicro_019497 [DBID]
CBMicro_036900 [DBID]
MLS000109411 [DBID]
SMR000105354 [DBID]
ZINC00058270 [DBID]
ZINC00441220 [DBID]
ZINC01297040 [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: 309.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.9±28.4 °C
    Index of Refraction: 1.685
    Molar Refractivity: 56.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.04
    ACD/KOC (pH 5.5): 104.20
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.03
    ACD/KOC (pH 7.4): 124.64
    Polar Surface Area: 78 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 148.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  308.3
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.512E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 9.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.0898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6272 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233
      Log Koc:  2.367 

 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 = 1.207 (BCF = 16.1)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.734E+005  hours   (2.389E+004 days)
    Half-Life from Model Lake : 6.255E+006  hours   (2.606E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0364          1.68         1000       
   Water     19.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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