ChemSpider 2D Image | 3-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-5-amine | C11H14N4O2S

3-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC11H14N4O2S
  • Average mass266.319 Da
  • Monoisotopic mass266.083740 Da
  • ChemSpider ID1316350

More details:

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

3-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
3-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
3-{[2-(4-Méthoxyphénoxy)éthyl]sulfanyl}-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-3-amine, 5-[[2-(4-methoxyphenoxy)ethyl]thio]- [ACD/Index Name]
5-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-amine
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
5-((2-(4-methoxyphenoxy)ethyl)thio)-4H-1,2,4-triazol-3-amine
5-[2-(4-methoxyphenoxy)ethylthio]-4H-1,2,4-triazole-3-ylamine
5-{[2-(4-methoxyphenoxy)ethyl]thio}-4H-1,2,4-triazol-3-amine
849046-41-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000568613 [DBID]
SMR000154744 [DBID]
ZINC01920981 [DBID]
ZINC08428066 [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: 535.5±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±31.8 °C
Index of Refraction: 1.640
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.91
ACD/KOC (pH 5.5): 166.30
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.93
ACD/KOC (pH 7.4): 166.60
Polar Surface Area: 111 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 194.3±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-009  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  144.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4003.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2847
   Biowin6 (MITI Non-Linear Model):   0.0843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5050
 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):  6.13E-005 Pa (4.6E-007 mm Hg)
  Log Koa (Koawin est  ): 15.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0489 
       Octanol/air (Koa) model:  347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0368 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1683
      Log Koc:  3.226 

 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 = 1.215 (BCF = 16.4)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+011  hours   (7.441E+009 days)
    Half-Life from Model Lake : 1.948E+012  hours   (8.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.53e-007       4.93         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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