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ChemSpider 2D Image | 6-(2-Hydroxyethoxy)-1,3-benzothiazole-2-sulfonamide | C9H10N2O4S2

6-(2-Hydroxyethoxy)-1,3-benzothiazole-2-sulfonamide

  • Molecular FormulaC9H10N2O4S2
  • Average mass274.317 Da
  • Monoisotopic mass274.008209 Da
  • ChemSpider ID85454

More details:

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

2-Benzothiazolesulfonamide, 6-(2-hydroxyethoxy)- [ACD/Index Name]
6-(2-Hydroxyethoxy)-1,3-benzothiazol-2-sulfonamid [German] [ACD/IUPAC Name]
6-(2-Hydroxyethoxy)-1,3-benzothiazole-2-sulfonamide [ACD/IUPAC Name]
6-(2-Hydroxyéthoxy)-1,3-benzothiazole-2-sulfonamide [French] [ACD/IUPAC Name]
2-Amino-benzenesulfonamide
2-BENZO[D]THIAZOLESULFONAMIDE,6-(2-HYDROXYETHOXY)-,(±)-
6-(2-hydroxyethoxy)benzo[d]thiazole-2-sulfonamide
6-(2-Hydroxy-ethoxy)-benzothiazole-2-sulfonic acid amide
6-Hydroxyethoxyzolamide
6-Hydroxyethoxzolamide
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 542.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.6±29.6 °C
Index of Refraction: 1.677
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.23
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 56.64
Polar Surface Area: 139 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 77.6±3.0 dyne/cm
Molar Volume: 173.2±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) =  0.61
    Log Kow (Exper. database match) =  0.59
       Exper. Ref:  Eller,MG et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  5413
       log Kow used: 0.59 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.347E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (exp database)
  Log Kaw used:  -14.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9126
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7911 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.55
      Log Koc:  1.817 

 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: 0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  8.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+013  hours   (4.799E+011 days)
    Half-Life from Model Lake : 1.256E+014  hours   (5.235E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       4.37e-007       16.3         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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