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Search term: KXQKZVLNUSUTFK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(3,4-Dichlorobenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide | C17H11Cl2NO2S

2-(3,4-Dichlorobenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide

  • Molecular FormulaC17H11Cl2NO2S
  • Average mass364.246 Da
  • Monoisotopic mass362.988739 Da
  • ChemSpider ID1020620

More details:

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

1,1-Dioxyde de 2-(3,4-dichlorobenzyl)-2H-naphto[1,8-cd][1,2]thiazole [French] [ACD/IUPAC Name]
2-(3,4-Dichlorbenzyl)-2H-naphtho[1,8-cd][1,2]thiazol-1,1-dioxid [German] [ACD/IUPAC Name]
2-(3,4-Dichlorobenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide [ACD/IUPAC Name]
2H-Naphth[1,8-cd]isothiazole, 2-[(3,4-dichlorophenyl)methyl]-, 1,1-dioxide [ACD/Index Name]
2-(3,4-dichlorobenzyl)-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
353262-40-5 [RN]
AC1LNZEA
AGN-PC-0K22L2
AKOS001649901
KXQKZVLNUSUTFK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31723040 [DBID]
ZINC00984142 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 573.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.4±32.9 °C
    Index of Refraction: 1.733
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1355.51
    ACD/KOC (pH 5.5): 6075.16
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1355.51
    ACD/KOC (pH 7.4): 6075.16
    Polar Surface Area: 46 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 234.7±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-010  (Modified Grain method)
    Subcooled liquid VP: 5.05E-008 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):  0.006658
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -5.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2093
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9810  (months      )
   Biowin4 (Primary Survey Model) :   2.9915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3409
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8347
 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):  6.73E-006 Pa (5.05E-008 mm Hg)
  Log Koa (Koawin est  ): 11.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1099 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.742E+005
      Log Koc:  5.438 

 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 = 3.603 (BCF = 4008)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+004  hours   (496.4 days)
    Half-Life from Model Lake : 1.301E+005  hours   (5422 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.106           14.2         1000       
   Water     4.38            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  44.4            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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