ChemSpider 2D Image | {[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid | C10H11N3O3S

{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID754590

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

{[4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
537016-62-9 [RN]
Acetic acid, 2-[[4-ethyl-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Acide {[4-éthyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
(4-Ethyl-5-furan-2-yl-4 H -[1,2,4]triazol-3-ylsulf
(4-Ethyl-5-furan-2-yl-4 H -[1,2,4]triazol-3-ylsulfanyl)-acetic acid
(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03067598 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 494.7±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.0±30.4 °C
Index of Refraction: 1.673
Molar Refractivity: 64.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 171.5±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-008  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  1612
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -10.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6997
   Biowin2 (Non-Linear Model)     :   0.5138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7090
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5434 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1749
      Log Koc:  3.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+009  hours   (5.4E+007 days)
    Half-Life from Model Lake : 1.414E+010  hours   (5.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.89e-005       3.31         1000       
   Water     25.1            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 688 hr




                    

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