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Search term: MF = 'C_{19}H_{14}FN_{3}O_{3}S'
ChemSpider 2D Image | 1-(4-Fluorophenyl)-2-{[5-(2-furyl)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C19H14FN3O3S

1-(4-Fluorophenyl)-2-{[5-(2-furyl)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC19H14FN3O3S
  • Average mass383.396 Da
  • Monoisotopic mass383.074005 Da
  • ChemSpider ID1204463

More details:

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

1-(4-Fluorophenyl)-2-{[5-(2-furyl)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-2-{[5-(2-furyl)-4-(2-furylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-2-{[5-(2-furyl)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-fluorophenyl)-2-[[5-(2-furanyl)-4-(2-furanylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(4-fluorophenyl)-2-[5-(2-furyl)-4-(2-furylmethyl)(1,2,4-triazol-3-ylthio)]ethan-1-one
1-(4-fluorophenyl)-2-{[5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

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

ASN 05988841 [DBID]
ZINC01364710 [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: 598.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.9±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 101.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.18
ACD/KOC (pH 5.5): 1739.28
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 236.18
ACD/KOC (pH 7.4): 1739.31
Polar Surface Area: 99 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 272.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1.043
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9225  (months      )
   Biowin4 (Primary Survey Model) :   3.2858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4915
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  99.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.7190 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.49E+006
      Log Koc:  6.396 

 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 = 1.679 (BCF = 47.77)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+009  hours   (5.238E+007 days)
    Half-Life from Model Lake : 1.371E+010  hours   (5.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000221        1.43         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.84            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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