ChemSpider 2D Image | 2-[(2E)-1-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2-(4-methoxybenzylidene)hydrazino]ethanol | C17H17N3O4S

2-[(2E)-1-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2-(4-methoxybenzylidene)hydrazino]ethanol

  • Molecular FormulaC17H17N3O4S
  • Average mass359.400 Da
  • Monoisotopic mass359.093964 Da
  • ChemSpider ID7836062

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-1-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2-(4-methoxybenzyliden)hydrazino]ethanol [German] [ACD/IUPAC Name]
2-[(2E)-1-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2-(4-methoxybenzylidene)hydrazino]ethanol [ACD/IUPAC Name]
2-[(2E)-1-(1,1-Dioxydo-1,2-benzothiazol-3-yl)-2-(4-méthoxybenzylidène)hydrazino]éthanol [French] [ACD/IUPAC Name]
3-[(2E)-1-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl]-1??,2-benzothiazole-1,1-dione
328559-44-0 [RN]
Benzaldehyde, 4-methoxy-, 2-(1,1-dioxido-1,2-benzisothiazol-3-yl)-2-(2-hydroxyethyl)hydrazone [ACD/Index Name]
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-methoxyphenyl)methylideneamino]amino]ethanol
2-[(2E)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)-2-(4-methoxybenzylidene)hydrazinyl]ethanol
2-[N-(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-N'-(4-methoxy-benzylidene)-hydrazino]-ethanol
3-(1-(2-Hydroxyethyl)-2-(4-methoxybenzylidene)hydrazinyl)benzo[d]isothiazole 1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2031/0085298 [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: 580.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 305.1±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.05
    ACD/KOC (pH 5.5): 230.71
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 14.05
    ACD/KOC (pH 7.4): 230.71
    Polar Surface Area: 100 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 264.1±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-013  (Modified Grain method)
    Subcooled liquid VP: 5.15E-011 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):  1347
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   0.7810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1545
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 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):  6.87E-009 Pa (5.15E-011 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  437 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4103 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5227
      Log Koc:  3.718 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.985E+010  hours   (3.327E+009 days)
    Half-Life from Model Lake : 8.711E+011  hours   (3.63E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00461         5.78         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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