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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

    Click to predict properties on the Chemicalize site


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