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ChemSpider 2D Image | 5-((2,3-Dimethylphenoxy)methyl)-4-methyl-4H-1,2,4-triazole-3-thiol | C12H15N3OS

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

  • Molecular FormulaC12H15N3OS
  • Average mass249.332 Da
  • Monoisotopic mass249.093582 Da
  • ChemSpider ID931886

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[(2,3-dimethylphenoxy)methyl]-2,4-dihydro-4-methyl- [ACD/Index Name]
5-((2,3-Dimethylphenoxy)methyl)-4-methyl-4H-1,2,4-triazole-3-thiol
5-[(2,3-Dimethylphenoxy)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[(2,3-Dimethylphenoxy)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(2,3-Diméthylphénoxy)méthyl]-4-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
669705-46-8 [RN]
[669705-46-8] [RN]
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
5-(2,3-Dimethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazole-3-thiol
5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole-3-thiol
More...

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

BAS 08847945 [DBID]
MFCD04058066 [DBID]
ZINC00813726 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±29.3 °C
Index of Refraction: 1.622
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 59.24
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.68
Polar Surface Area: 79 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 201.6±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  12.47
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.394E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4496
   Biowin6 (MITI Non-Linear Model):   0.2612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6372
 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):  8.55E-005 Pa (6.41E-007 mm Hg)
  Log Koa (Koawin est  ): 10.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.00879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.559 
       Mackay model           :  0.737 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3623 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 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 = 2.259 (BCF = 181.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+005  hours   (8144 days)
    Half-Life from Model Lake : 2.132E+006  hours   (8.885E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0333          1.24         1000       
   Water     15              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  2.43            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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