ChemSpider 2D Image | ETHYL ((4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATE | C12H14N4O2S

ETHYL ((4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATE

  • Molecular FormulaC12H14N4O2S
  • Average mass278.330 Da
  • Monoisotopic mass278.083740 Da
  • ChemSpider ID641850

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

[(4-Amino-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-, ethyl ester [ACD/Index Name]
ETHYL ((4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATE
Ethyl [(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
MFCD02252274 [MDL number]
(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
169304-24-9 [RN]
ethyl 2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate
ethyl 2-(4-amino-5-phenyl-1,2,4-triazol-3-ylthio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00150344 [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: 487.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±29.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 74.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.23
    ACD/KOC (pH 5.5): 288.88
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.23
    ACD/KOC (pH 7.4): 288.90
    Polar Surface Area: 108 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 203.2±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1377
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.181E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.1702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7214
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  7.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4074 E-12 cm3/molecule-sec
      Half-Life =     1.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.647E+004
      Log Koc:  4.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.270 (BCF = 1.861)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.645E+010  hours   (2.769E+009 days)
    Half-Life from Model Lake : 7.249E+011  hours   (3.02E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.48e-007       34.7         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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