ChemSpider 2D Image | (2Z)-3-(4-Fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acrylic acid | C12H10FN3O2S

(2Z)-3-(4-Fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acrylic acid

  • Molecular FormulaC12H10FN3O2S
  • Average mass279.290 Da
  • Monoisotopic mass279.047760 Da
  • ChemSpider ID1303583

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(4-Fluorophenyl)-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acrylate
(2Z)-3-(4-Fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acrylic acid [ACD/IUPAC Name]
(2Z)-3-(4-Fluorphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acrylsäure [German] [ACD/IUPAC Name]
1H-1,2,4-triazolium, 5-[[(Z)-1-carboxy-2-(4-fluorophenyl)ethenyl]thio]-3-methyl-, inner salt
2-Propenoic acid, 3-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-(4-fluorophényl)-2-[(5-méthyl-1H-1,2,4-triazol-3-yl)sulfanyl]acrylique [French] [ACD/IUPAC Name]
(2Z)-3-(4-fluorophenyl)-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
(2Z)-3-(4-Fluorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acrylic acid
(Z)-3-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
2-Propenoic acid, 3-(4-fluorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-, (2Z)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 530.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 274.3±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 69.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): -1.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 76.6±5.0 dyne/cm
    Molar Volume: 187.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  342.6
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  802.76 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 :   3.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0680
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7753  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1603
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1958
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  46.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4673 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4785
      Log Koc:  3.680 

 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: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+010  hours   (1.21E+009 days)
    Half-Life from Model Lake : 3.167E+011  hours   (1.32E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.83e-006       4.84         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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