ChemSpider 2D Image | 4-AMINO-5-(3,4-DIMETHOXY-PHENYL)-4H-(1,2,4)TRIAZOLE-3-THIOL | C10H12N4O2S

4-AMINO-5-(3,4-DIMETHOXY-PHENYL)-4H-(1,2,4)TRIAZOLE-3-THIOL

  • Molecular FormulaC10H12N4O2S
  • Average mass252.293 Da
  • Monoisotopic mass252.068100 Da
  • ChemSpider ID746942

More details:

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

125866-62-8 [RN]
3H-1,2,4-Triazole-3-thione, 4-amino-5-(3,4-dimethoxyphenyl)-2,4-dihydro- [ACD/Index Name]
4-Amino-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Amino-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Amino-5-(3,4-diméthoxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-AMINO-5-(3,4-DIMETHOXY-PHENYL)-4H-(1,2,4)TRIAZOLE-3-THIOL
4-Amino-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
MFCD01166530 [MDL number]
[125866-62-8] [RN]
4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0036068.P001 [DBID]
CBMicro_036159 [DBID]
ZINC00407310 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 468.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 237.0±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 65.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.30
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.06
    Polar Surface Area: 114 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 173.5±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  2455
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3569.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -10.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8913
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0045
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 11.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6400 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.8
      Log Koc:  2.456 

 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 = 0.176 (BCF = 1.498)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.562E+009  hours   (1.067E+008 days)
    Half-Life from Model Lake : 2.795E+010  hours   (1.164E+009 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       2.99e-005       2.43         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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