ChemSpider 2D Image | N-[2-(Methylsulfanyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide | C14H12N2O2S2

N-[2-(Methylsulfanyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide

  • Molecular FormulaC14H12N2O2S2
  • Average mass304.387 Da
  • Monoisotopic mass304.034027 Da
  • ChemSpider ID2240508

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

1,1-Dioxyde de N-[2-(méthylsulfanyl)phényl]-1,2-benzothiazol-3-amine [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3-amine, N-[2-(methylthio)phenyl]-, 1,1-dioxide [ACD/Index Name]
N-[2-(Methylsulfanyl)phenyl]-1,2-benzothiazol-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
N-[2-(Methylsulfanyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide [ACD/IUPAC Name]
(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-(2-methylsulfanyl-phenyl)-amine
827011-16-5 [RN]
AC1MGX1Z
AGN-PC-0KN5JY
AKOS000466726
AN-153/43093813
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_014993 [DBID]
ZINC05050866 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±29.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.67
    ACD/KOC (pH 5.5): 476.30
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.67
    ACD/KOC (pH 7.4): 476.30
    Polar Surface Area: 92 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 215.8±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  149.8
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3689
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2849
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2847
 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):  4.97E-005 Pa (3.73E-007 mm Hg)
  Log Koa (Koawin est  ): 10.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0603 
       Octanol/air (Koa) model:  0.00594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1779 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8607
      Log Koc:  3.935 

 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 = 1.002 (BCF = 10.05)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.228E+006  hours   (2.595E+005 days)
    Half-Life from Model Lake : 6.795E+007  hours   (2.831E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00581         9.11         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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