ChemSpider 2D Image | MFCD00185957 | C11H13NOS

MFCD00185957

  • Molecular FormulaC11H13NOS
  • Average mass207.292 Da
  • Monoisotopic mass207.071777 Da
  • ChemSpider ID3774556

More details:

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

5-Ethoxy-2,6-dimethyl-1,3-benzothiazol [German] [ACD/IUPAC Name]
5-Ethoxy-2,6-dimethyl-1,3-benzothiazole [ACD/IUPAC Name]
5-Éthoxy-2,6-diméthyl-1,3-benzothiazole [French] [ACD/IUPAC Name]
5-Ethoxy-2,6-dimethylbenzothiazole
Benzothiazole, 5-ethoxy-2,6-dimethyl- [ACD/Index Name]
MFCD00185957
2,6-DIMETHYL-3-ETHOXYBENZOTHIAZOLE
2,6-DIMETHYL-5-ETHOXYBENZO[D]THIAZOLE
2,6-Dimethyl-5-ethoxybenzothiazole
5-ethoxy-2,6-dimethylbenzo[d]thiazole
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 311.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 142.2±22.3 °C
Index of Refraction: 1.602
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.73
ACD/KOC (pH 5.5): 977.92
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.92
ACD/KOC (pH 7.4): 979.66
Polar Surface Area: 50 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 179.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000489 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):  21.28
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -5.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8901
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.3032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0261
 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):  0.0652 Pa (0.000489 mm Hg)
  Log Koa (Koawin est  ): 9.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6362 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3502
      Log Koc:  3.544 

 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 = 2.253 (BCF = 179.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+004  hours   (981.2 days)
    Half-Life from Model Lake :  2.57E+005  hours   (1.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0917          3.39         1000       
   Water     15.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  2.46            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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