ChemSpider 2D Image | 1,3-Benzothiazol-6-ol | C7H5NOS

1,3-Benzothiazol-6-ol

  • Molecular FormulaC7H5NOS
  • Average mass151.186 Da
  • Monoisotopic mass151.009186 Da
  • ChemSpider ID133801

More details:






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

1,3-Benzothiazol-6-ol [ACD/IUPAC Name]
1,3-Benzothiazol-6-ol [German] [ACD/IUPAC Name]
1,3-Benzothiazol-6-ol [French] [ACD/IUPAC Name]
6-Benzothiazolol [ACD/Index Name]
"1,3-BENZOTHIAZOL-6-OL"
"1,3-BENZOTHIAZOL-6-OL"|"1,3-BENZOTHIAZOL-6-OL"
(3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine
13599-84-3 [RN]
215789-45-0 [RN]
6-Benzothiazolol (7CI,8CI,9CI)
More...

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

AGN-PC-0JPIJK [DBID]
BR-23865 [DBID]
CCRIS 4693 [DBID]
QA-1799 [DBID]
SCHEMBL23069 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-05856]
      Not Available Novochemy [NC-19511]
    • Safety:

      20/21/22 Novochemy [NC-19511]
      20/21/36/37/39 Novochemy [NC-05856] , [NC-19511]
      36/37/38 Novochemy [NC-05856]
      GHS07; GHS09 Novochemy [NC-05856] , [NC-19511]
      H332; H403 Novochemy [NC-05856] , [NC-19511]
      IRRITANT Matrix Scientific 072194
      P309+P311; P211; P242 Novochemy [NC-05856] , [NC-19511]
      R52/53 Novochemy [NC-05856]
      Warning Novochemy [NC-05856] , [NC-19511]
      Xn Novochemy [NC-19511]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 311.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 142.3±20.4 °C
Index of Refraction: 1.745
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.02
ACD/KOC (pH 5.5): 167.99
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.29
ACD/KOC (pH 7.4): 154.37
Polar Surface Area: 61 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 104.7±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.000753 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):  1.03e+004
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -8.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7914
   Biowin2 (Non-Linear Model)     :   0.8545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9215  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3595
   Biowin6 (MITI Non-Linear Model):   0.2953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  0.1 Pa (0.000753 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7860 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.600 (BCF = 3.985)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+007  hours   (7.711E+005 days)
    Half-Life from Model Lake : 2.019E+008  hours   (8.412E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000786        2.14         1000       
   Water     26.6            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 672 hr




                    

Click to predict properties on the Chemicalize site






Advertisement