ChemSpider 2D Image | S-[3-(Trifluoromethyl)-1H-1,2,4-triazol-5-yl] 5-(phenylethynyl)-2-furancarbothioate | C16H8F3N3O2S

S-[3-(Trifluoromethyl)-1H-1,2,4-triazol-5-yl] 5-(phenylethynyl)-2-furancarbothioate

  • Molecular FormulaC16H8F3N3O2S
  • Average mass363.314 Da
  • Monoisotopic mass363.028931 Da
  • ChemSpider ID2100712

More details:

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

2-furancarbothioic acid, 5-(2-phenylethynyl)-, S-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl] ester
2-Furancarbothioic acid, 5-(2-phenylethynyl)-, S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] ester [ACD/Index Name]
5-(Phényléthynyl)-2-furanecarbothioate de S-[3-(trifluorométhyl)-1H-1,2,4-triazol-5-yle] [French] [ACD/IUPAC Name]
5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl 5-(2-phenyleth-1-ynyl)furan-2-carbothioate
S-[3-(Trifluormethyl)-1H-1,2,4-triazol-5-yl]-5-(phenylethinyl)-2-furancarbothioat [German] [ACD/IUPAC Name]
S-[3-(Trifluoromethyl)-1H-1,2,4-triazol-5-yl] 5-(phenylethynyl)-2-furancarbothioate [ACD/IUPAC Name]
S-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl] 5-(phenylethynyl)furan-2-carbothioate
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone
10582922 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_003936 [DBID]
ZINC01039846 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 529.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 67.09
ACD/KOC (pH 5.5): 491.24
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 25.79
Polar Surface Area: 97 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 232.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-010  (Modified Grain method)
    Subcooled liquid VP: 7.38E-008 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):  5.056
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.774E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -8.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1823
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9053  (months      )
   Biowin4 (Primary Survey Model) :   3.0541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2591
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  9.84E-006 Pa (7.38E-008 mm Hg)
  Log Koa (Koawin est  ): 12.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2775 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.715 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.737E+005
      Log Koc:  5.759 

 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 = 2.012 (BCF = 102.7)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+007  hours   (7.078E+005 days)
    Half-Life from Model Lake : 1.853E+008  hours   (7.721E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00518         5            1000       
   Water     9.36            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.847           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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