ChemSpider 2D Image | 2-({4-[1-(4-Fluorophenyl)ethyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-1(2H)-phthalazinone | C19H16FN5OS

2-({4-[1-(4-Fluorophenyl)ethyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-1(2H)-phthalazinone

  • Molecular FormulaC19H16FN5OS
  • Average mass381.427 Da
  • Monoisotopic mass381.105957 Da
  • ChemSpider ID2411572

More details:

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

1(2H)-Phthalazinone, 2-[[4-[1-(4-fluorophenyl)ethyl]-4,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
2-({4-[1-(4-Fluorophényl)éthyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}méthyl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-({4-[1-(4-Fluorophenyl)ethyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
2-({4-[1-(4-Fluorphenyl)ethyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2-({4-[1-(4-fluorophenyl)ethyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}methyl)phthalazin-1(2H)-one
2-({4-[1-(4-fluorophenyl)ethyl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)phthalazin-1(2H)-one
2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
2-[[4-[1-(4-fluorophenyl)ethyl]-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
2-{4-[1-(4-Fluoro-phenyl)-ethyl]-5-thioxo-4,5-dihydro-1H-[1,2,4]triazol-3-ylmethyl}-2H-phthalazin-1-one
727419-72-9 [RN]

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

BAS 10231200 [DBID]
ZINC01443540 [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: 532.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 276.0±32.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 104.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.52
    ACD/KOC (pH 5.5): 333.28
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 18.20
    ACD/KOC (pH 7.4): 257.95
    Polar Surface Area: 92 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 268.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.51E-011 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):  0.976
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0339
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8951  (months      )
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1825
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4826
 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):  3.35E-009 Pa (2.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  896 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.0155 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.675E+004
      Log Koc:  4.885 

 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 = 2.556 (BCF = 359.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+011  hours   (6.554E+009 days)
    Half-Life from Model Lake : 1.716E+012  hours   (7.149E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00206         1.46         1000       
   Water     8.41            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.4             1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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