ChemSpider 2D Image | 2-{[2-(2-FLUOROPHENOXY)ETHYL]SULFANYL}-3H-QUINAZOLIN-4-ONE | C16H13FN2O2S

2-{[2-(2-FLUOROPHENOXY)ETHYL]SULFANYL}-3H-QUINAZOLIN-4-ONE

  • Molecular FormulaC16H13FN2O2S
  • Average mass316.350 Da
  • Monoisotopic mass316.068176 Da
  • ChemSpider ID2053025

More details:

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

2-{[2-(2-fluorophenoxy)ethyl]sulfanyl}-3,4-dihydroquinazolin-4-one
2-{[2-(2-FLUOROPHENOXY)ETHYL]SULFANYL}-3H-QUINAZOLIN-4-ONE
2-{[2-(2-Fluorophenoxy)ethyl]sulfanyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{[2-(2-Fluorophénoxy)éthyl]sulfanyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-{[2-(2-Fluorphenoxy)ethyl]sulfanyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[[2-(2-fluorophenoxy)ethyl]thio]- [ACD/Index Name]
2-([2-(2-FLUOROPHENOXY)ETHYL]THIO)QUINAZOLIN-4(1H)-ONE
2-[2-(2-fluorophenoxy)ethylsulfanyl]-1H-quinazolin-4-one
2-[2-(2-Fluoro-phenoxy)-ethylsulfanyl]-1H-quinazolin-4-one
2-[2-(2-fluorophenoxy)ethylthio]hydroquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05264284 [DBID]
BIM-0009769.P001 [DBID]
CBMicro_009741 [DBID]
ZINC02452086 [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: 500.7±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.6±31.8 °C
    Index of Refraction: 1.639
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.96
    ACD/KOC (pH 5.5): 1587.88
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.96
    ACD/KOC (pH 7.4): 1587.88
    Polar Surface Area: 76 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 235.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  8.958
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3149
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9001  (months      )
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0095
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0248
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3510 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.141E+004
      Log Koc:  4.788 

 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 = 2.042 (BCF = 110.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.99E+010  hours   (1.662E+009 days)
    Half-Life from Model Lake : 4.353E+011  hours   (1.814E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       5.33e-005       3.19         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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