ChemSpider 2D Image | MFCD03224398 | C23H19FN2O2S

MFCD03224398

  • Molecular FormulaC23H19FN2O2S
  • Average mass406.473 Da
  • Monoisotopic mass406.115112 Da
  • ChemSpider ID1455591

More details:

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

3-(4-ETHOXYPHENYL)-2-((4-FLUOROBENZYL)THIO)-4(3H)-QUINAZOLINONE
3-(4-Ethoxyphenyl)-2-((4-fluorobenzyl)thio)quinazolin-4(3H)-one
3-(4-Ethoxyphenyl)-2-[(4-fluorbenzyl)sulfanyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-2-[(4-fluorobenzyl)sulfanyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-2-[(4-fluorobenzyl)sulfanyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(4-ethoxyphenyl)-2-[[(4-fluorophenyl)methyl]thio]- [ACD/Index Name]
763139-06-6 [RN]
MFCD03224398
3-(4-ethoxyphenyl)-2-[(4-fluorobenzyl)sulfanyl]quinazolin-4(3H)-one
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02259193 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2985.98
    ACD/KOC (pH 5.5): 10692.07
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2986.00
    ACD/KOC (pH 7.4): 10692.12
    Polar Surface Area: 67 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 324.4±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-009 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):  0.01525
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0861
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7816  (months      )
   Biowin4 (Primary Survey Model) :   3.5573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7599
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  5.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5023 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.535E+005
      Log Koc:  5.404 

 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 = 4.045 (BCF = 1.109e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.976E+009  hours   (3.323E+008 days)
    Half-Life from Model Lake : 8.701E+010  hours   (3.625E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.000421        8.42         1000       
   Water     2.06            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  49.9            1.3e+004     0          
     Persistence Time: 5.46e+003 hr

    Click to predict properties on the Chemicalize site


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