ChemSpider 2D Image | Methyl 5-{[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-furoate | C10H11N3O3S

Methyl 5-{[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-furoate

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID648046

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

2-Furancarboxylic acid, 5-[[(5-methyl-1H-1,2,4-triazol-3-yl)thio]methyl]-, methyl ester [ACD/Index Name]
2-Furancarboxylic acid, 5-[[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl]-, methyl ester
5-{[(5-Méthyl-1H-1,2,4-triazol-3-yl)sulfanyl]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-furoate [ACD/IUPAC Name]
Methyl 5-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-furoate
Methyl-5-{[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-furoat [German] [ACD/IUPAC Name]
375834-24-5 [RN]
5-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-furan-2-carboxylic acid methyl ester
methyl 5-(((5-methyl-1H-1,2,4-triazol-3-yl)thio)methyl)furan-2-carboxylate
methyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0077245 [DBID]
MLS000666482 [DBID]
SMR000268807 [DBID]
ZINC00179296 [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: 490.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.7±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 61.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.66
    ACD/KOC (pH 5.5): 163.20
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.63
    ACD/KOC (pH 7.4): 162.53
    Polar Surface Area: 106 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 180.1±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  989.3
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7321.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.466E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8558
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.1304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3584
 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):  0.000985 Pa (7.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.00916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0991 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0710 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4647
      Log Koc:  3.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.527 (BCF = 3.362)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.654E+007  hours   (1.523E+006 days)
    Half-Life from Model Lake : 3.986E+008  hours   (1.661E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000323        6.41         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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