ChemSpider 2D Image | 2-METHYL-5-BENZOTHIAZOLOL | C8H7NOS

2-METHYL-5-BENZOTHIAZOLOL

  • Molecular FormulaC8H7NOS
  • Average mass165.212 Da
  • Monoisotopic mass165.024841 Da
  • ChemSpider ID609841

More details:

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

2-Methyl-1,3-benzothiazol-5-ol [ACD/IUPAC Name]
2-Methyl-1,3-benzothiazol-5-ol [German] [ACD/IUPAC Name]
2-Méthyl-1,3-benzothiazol-5-ol [French] [ACD/IUPAC Name]
2-METHYL-5-BENZOTHIAZOLOL
2-methylbenzo[d]thiazol-5-ol
5-Benzothiazolol, 2-methyl- [ACD/Index Name]
5-Hydroxy-2-methylbenzothiazole
68867-14-1 [RN]
[68867-14-1] [RN]
2-(dihydroxymethyl)-2,5-dihydrofuran-2,5-diol
More...

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

MFCD00192276 [DBID]
413259_ALDRICH [DBID]
A2023/0084897 [DBID]
EU-0018619 [DBID]
ZINC00078988 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H32937
      36/37/38 Alfa Aesar H32937
      H315-H319-H335 Alfa Aesar H32937
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H32937
      Warning Alfa Aesar H32937
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H32937

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

Density: 1.4±0.1 g/cm3
Boiling Point: 313.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 143.5±20.4 °C
Index of Refraction: 1.710
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.47
ACD/KOC (pH 5.5): 291.14
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.16
ACD/KOC (pH 7.4): 241.75
Polar Surface Area: 61 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 121.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000328 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):  3032
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7737.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.8955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8156  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.2520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2587
 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):  0.0437 Pa (0.000328 mm Hg)
  Log Koa (Koawin est  ): 10.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-005 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00247 
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2314 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.022 (BCF = 10.51)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+007  hours   (7.309E+005 days)
    Half-Life from Model Lake : 1.914E+008  hours   (7.974E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000799        5.94         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 733 hr

Click to predict properties on the Chemicalize site


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