ChemSpider 2D Image | 2-{[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methylphenyl)amino]methyl}phenol | C21H18N2O3S

2-{[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methylphenyl)amino]methyl}phenol

  • Molecular FormulaC21H18N2O3S
  • Average mass378.444 Da
  • Monoisotopic mass378.103821 Da
  • ChemSpider ID1256708

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

2-{[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methylphenyl)amino]methyl}phenol [ACD/IUPAC Name]
2-{[(1,1-Dioxido-1,2-benzothiazol-3-yl)(4-methylphenyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2-{[(1,1-Dioxydo-1,2-benzothiazol-3-yl)(4-méthylphényl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-[[(1,1-dioxido-1,2-benzisothiazol-3-yl)(4-methylphenyl)amino]methyl]- [ACD/Index Name]
2-([(1,1-Dioxido-1,2-benzisothiazol-3-yl)(4-methylphenyl)amino]methyl)phenol
2-[(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)methyl]phenol
2-{[(1,1-dioxido-1,2-benzisothiazol-3-yl)(4-methylphenyl)amino]methyl}phenol
2-{[(1,1-Dioxido-1,2-benzisothiazol-3-yl)-(4-methylphenyl)amino]methyl}phenol
2-{[(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-methylanilino]methyl}phenol
2-{[(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-p-tolyl-amino]-methyl}-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01461771 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 324.5±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 106.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.94
    ACD/KOC (pH 5.5): 1244.34
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.93
    ACD/KOC (pH 7.4): 1235.84
    Polar Surface Area: 78 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 288.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 2.5E-010 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):  6.934
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7379
   Biowin2 (Non-Linear Model)     :   0.2933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2651
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6075
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 14.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  47.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9622 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.855E+005
      Log Koc:  5.586 

 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 = 2.328 (BCF = 212.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+009  hours   (4.435E+007 days)
    Half-Life from Model Lake : 1.161E+010  hours   (4.839E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0227          1.23         1000       
   Water     13.7            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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