ChemSpider 2D Image | 6-fluoro-2-phenyl-1,2-benzothiazol-3-one | C13H8FNOS

6-fluoro-2-phenyl-1,2-benzothiazol-3-one

  • Molecular FormulaC13H8FNOS
  • Average mass245.272 Da
  • Monoisotopic mass245.031067 Da
  • ChemSpider ID1243419

More details:

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

1,2-Benzisothiazol-3(2H)-one, 6-fluoro-2-phenyl- [ACD/Index Name]
6-Fluor-2-phenyl-1,2-benzothiazol-3(2H)-on [German] [ACD/IUPAC Name]
6-Fluoro-2-phenyl-1,2-benzothiazol-3(2H)-one [ACD/IUPAC Name]
6-Fluoro-2-phényl-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
6-fluoro-2-phenyl-1,2-benzothiazol-3-one

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

A3737/0158367 [DBID]
ZINC01430591 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 388.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.9±28.4 °C
Index of Refraction: 1.677
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.89
ACD/KOC (pH 5.5): 1158.61
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.89
ACD/KOC (pH 7.4): 1158.61
Polar Surface Area: 46 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 174.0±3.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-005 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):  55.43
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.850E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0511
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0656
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7708 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1085
      Log Koc:  3.035 

 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 = 1.695 (BCF = 49.55)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+004  hours   (918.5 days)
    Half-Life from Model Lake : 2.406E+005  hours   (1.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.175           9.59         1000       
   Water     15.5            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.451           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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