ChemSpider 2D Image | Isopropyl {[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate | C15H18FN3O2S

Isopropyl {[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC15H18FN3O2S
  • Average mass323.386 Da
  • Monoisotopic mass323.110382 Da
  • ChemSpider ID1495398

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

{[4-Éthyl-5-(2-fluorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl {[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Isopropyl-{[4-ethyl-5-(2-fluorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[4-Ethyl-5-(2-fluoro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
899399-98-5 [RN]
AC1LZTLG
AC1Q30TT
AGN-PC-0KANBG
AKOS005520658
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02345158 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.73
    ACD/KOC (pH 5.5): 1361.38
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.73
    ACD/KOC (pH 7.4): 1361.39
    Polar Surface Area: 82 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 255.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  4.767
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0422
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2178  (months      )
   Biowin4 (Primary Survey Model) :   3.6236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2736
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  0.0857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6431 E-12 cm3/molecule-sec
      Half-Life =     1.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.135E+004
      Log Koc:  4.910 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.725  days   
  Kb Half-Life at pH 7:      67.248  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.251 (BCF = 178.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+006  hours   (9.255E+004 days)
    Half-Life from Model Lake : 2.423E+007  hours   (1.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00296         29.7         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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