ChemSpider 2D Image | Ethyl {[5-(2-furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetate | C10H11N3O3S

Ethyl {[5-(2-furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID642858

More details:

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

{[5-(2-Furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-(2-furanyl)-1H-1,2,4-triazol-3-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[5-(2-furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Ethyl-{[5-(2-furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
(5-Furan-2-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
30452-53-0 [RN]
ethyl {[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
ethyl 2-((3-(furan-2-yl)-1H-1,2,4-triazol-5-yl)thio)acetate
ethyl 2-(5-(2-furyl)-4H-1,2,4-triazol-3-ylthio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03014605 [DBID]
CDS1_002034 [DBID]
ChemDiv1_008434 [DBID]
DivK1c_003074 [DBID]
MLS000114239 [DBID]
SMR000091659 [DBID]
ZINC00152179 [DBID]
ZINC00285740 [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: 442.4±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±30.4 °C
    Index of Refraction: 1.601
    Molar Refractivity: 61.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.87
    ACD/KOC (pH 5.5): 240.30
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.19
    ACD/KOC (pH 7.4): 229.20
    Polar Surface Area: 106 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 69.6±5.0 dyne/cm
    Molar Volume: 180.6±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  1085
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5347.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8011
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.2495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6941
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3783 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 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 = 0.490 (BCF = 3.094)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.628E+007  hours   (3.595E+006 days)
    Half-Life from Model Lake : 9.412E+008  hours   (3.922E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000293        3.45         1000       
   Water     28.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 657 hr

    Click to predict properties on the Chemicalize site


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