ChemSpider 2D Image | 4(3H)-quinazolinone, 2-[[[4-ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio]methyl]- | C19H16FN5OS

4(3H)-quinazolinone, 2-[[[4-ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-

  • Molecular FormulaC19H16FN5OS
  • Average mass381.427 Da
  • Monoisotopic mass381.105957 Da
  • ChemSpider ID5001041

More details:

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

2-({[4-Ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-({[4-Éthyl-5-(3-fluorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-({[4-Ethyl-5-(3-fluorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[[[4-ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
4(3H)-quinazolinone, 2-[[[4-ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-
2-({[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl}methyl)-3H-quinazolin-4-one
2-({[4-ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one
2-({[4-ethyl-5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)quinazolin-4(3H)-one
2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinazolin-4-one
2-[4-Ethyl-5-(3-fluoro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-3H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14868135 [DBID]
ZINC04736293 [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: 608.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 322.0±34.3 °C
    Index of Refraction: 1.708
    Molar Refractivity: 104.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.47
    ACD/KOC (pH 5.5): 1377.27
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.48
    ACD/KOC (pH 7.4): 1377.34
    Polar Surface Area: 97 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 267.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 8.29E-012 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):  0.8839
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.006E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -13.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4778
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8144  (months      )
   Biowin4 (Primary Survey Model) :   3.2025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2328
 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):  1.11E-009 Pa (8.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+003 
       Octanol/air (Koa) model:  1.54E+005 
   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 =  53.2917 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 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    :  5.193E+006
      Log Koc:  6.715 

 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 = 2.595 (BCF = 393.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+012  hours   (6.404E+010 days)
    Half-Life from Model Lake : 1.677E+013  hours   (6.986E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000702        4.82         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.78            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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