ChemSpider 2D Image | 3-[(2-Phenoxyethyl)sulfanyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine | C15H15N5OS

3-[(2-Phenoxyethyl)sulfanyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC15H15N5OS
  • Average mass313.378 Da
  • Monoisotopic mass313.099731 Da
  • ChemSpider ID1282349

More details:

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

3-[(2-Phenoxyethyl)sulfanyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[(2-Phenoxyethyl)sulfanyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[(2-Phénoxyéthyl)sulfanyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3-[(2-Phenoxyethyl)sulfanyl]-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, 3-[(2-phenoxyethyl)thio]-5-(4-pyridinyl)- [ACD/Index Name]
3-[(2-phenoxyethyl)thio]-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine

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

ZINC01789695 [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: 588.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.0±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.08
ACD/KOC (pH 5.5): 548.35
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.09
ACD/KOC (pH 7.4): 548.38
Polar Surface Area: 104 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 231.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-008 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):  314.5
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -14.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7038
   Biowin2 (Non-Linear Model)     :   0.7247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0665
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7528 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.571E+005
      Log Koc:  5.746 

 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 = 0.664 (BCF = 4.615)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.97E+013  hours   (1.237E+012 days)
    Half-Life from Model Lake :  3.24E+014  hours   (1.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.9e-009        4.69         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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