ChemSpider 2D Image | 6-METHOXY-2-METHYLBENZOTHIAZOLE | C9H9NOS

6-METHOXY-2-METHYLBENZOTHIAZOLE

  • Molecular FormulaC9H9NOS
  • Average mass179.239 Da
  • Monoisotopic mass179.040482 Da
  • ChemSpider ID68733

More details:

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

220-931-8 [EINECS]
2941-72-2 [RN]
6-Methoxy-2-methyl-1,3-benzothiazol [German] [ACD/IUPAC Name]
6-Methoxy-2-methyl-1,3-benzothiazole [ACD/IUPAC Name]
6-Méthoxy-2-méthyl-1,3-benzothiazole [French] [ACD/IUPAC Name]
6-METHOXY-2-METHYLBENZOTHIAZOLE
Benzothiazole, 6-methoxy-2-methyl- [ACD/Index Name]
MFCD00005795 [MDL number]
[2941-72-2] [RN]
2-Methyl-6-methoxybenzothiazole
More...

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

4457 [DBID]
129682_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 93804 [DBID]
NSC93804 [DBID]
ZINC00388189 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 284.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 125.7±19.8 °C
Index of Refraction: 1.629
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.83
ACD/KOC (pH 5.5): 423.46
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.85
ACD/KOC (pH 7.4): 423.80
Polar Surface Area: 50 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 146.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000519  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  226.9
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.395E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4407
   Biowin6 (MITI Non-Linear Model):   0.3455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 8.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6431 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1148
      Log Koc:  3.060 

 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 = 1.454 (BCF = 28.43)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.213E+004  hours   (1339 days)
    Half-Life from Model Lake : 3.506E+005  hours   (1.461E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.114           6.48         1000       
   Water     16.5            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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