ChemSpider 2D Image | 6-Fluoro-3-(3-methylbutyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone | C13H15FN2OS

6-Fluoro-3-(3-methylbutyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC13H15FN2OS
  • Average mass266.334 Da
  • Monoisotopic mass266.088898 Da
  • ChemSpider ID2559490

More details:

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

4(1H)-Quinazolinone, 6-fluoro-2,3-dihydro-3-(3-methylbutyl)-2-thioxo- [ACD/Index Name]
6-Fluor-3-(3-methylbutyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-Fluoro-3-(3-methylbutyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
6-Fluoro-3-(3-méthylbutyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
451465-78-4 [RN]
6-fluoro-3-isopentyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.3±28.4 °C
    Index of Refraction: 1.610
    Molar Refractivity: 72.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.02
    ACD/KOC (pH 5.5): 572.61
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.01
    ACD/KOC (pH 7.4): 572.50
    Polar Surface Area: 64 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 207.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.93E-007 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):  27.95
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2311
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0952  (months      )
   Biowin4 (Primary Survey Model) :   3.8878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2641
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8590
 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):  0.000119 Pa (8.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.00621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9696 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.95
      Log Koc:  1.934 

 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 = 1.857 (BCF = 71.96)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.73E+005  hours   (1.971E+004 days)
    Half-Life from Model Lake :  5.16E+006  hours   (2.15E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0192          6.94         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.554           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement