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ChemSpider 2D Image | 2-(3-Fluoro-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide | C17H12FNO2S

2-(3-Fluoro-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide

  • Molecular FormulaC17H12FNO2S
  • Average mass313.346 Da
  • Monoisotopic mass313.057281 Da
  • ChemSpider ID498502

More details:






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

1,1-Dioxyde de 2-(3-fluorobenzyl)-2H-naphto[1,8-cd][1,2]thiazole [French] [ACD/IUPAC Name]
2-(3-Fluorbenzyl)-2H-naphtho[1,8-cd][1,2]thiazol-1,1-dioxid [German] [ACD/IUPAC Name]
2-(3-Fluorobenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide [ACD/IUPAC Name]
2-(3-Fluoro-benzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
2H-Naphth[1,8-cd]isothiazole, 2-[(3-fluorophenyl)methyl]-, 1,1-dioxide [ACD/Index Name]
2-(3-fluorobenzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
353262-38-1 [RN]
AC1LCB7Z
AGN-PC-0JT47L
AKOS000624847
More...

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

A2808/0118755 [DBID]
AI-204/31723038 [DBID]
BAS 03258640 [DBID]
ZINC00032968 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 523.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.1±30.7 °C
    Index of Refraction: 1.714
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 206.30
    ACD/KOC (pH 5.5): 1578.80
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.30
    ACD/KOC (pH 7.4): 1578.80
    Polar Surface Area: 46 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 215.0±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) =  4.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.73E-009  (Modified Grain method)
        Subcooled liquid VP: 5.07E-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):  0.1143
           log Kow used: 4.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.067185 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.99E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.510E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.50  (KowWin est)
      Log Kaw used:  -5.090  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2116
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0998  (months      )
       Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1762
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1256
     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):  6.76E-005 Pa (5.07E-007 mm Hg)
      Log Koa (Koawin est  ): 9.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0444 
           Octanol/air (Koa) model:  0.000955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.616 
           Mackay model           :  0.78 
           Octanol/air (Koa) model:  0.071 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.1838 E-12 cm3/molecule-sec
          Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.536 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.659E+005
          Log Koc:  5.220 
    
     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 = 2.765 (BCF = 581.7)
           log Kow used: 4.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5210  hours   (217.1 days)
        Half-Life from Model Lake : 5.698E+004  hours   (2374 days)
    
     Removal In Wastewater Treatment:
        Total removal:              56.03  percent
        Total biodegradation:        0.52  percent
        Total sludge adsorption:    55.51  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       0.16            11.1         1000       
       Water     10.3            1.44e+003    1000       
       Soil      79.3            2.88e+003    1000       
       Sediment  10.2            1.3e+004     0          
         Persistence Time: 2.14e+003 hr
    
    
    
    
                        

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