ChemSpider 2D Image | 2-[(3,4-Dimethylphenoxy)methyl]-1,3-benzothiazole | C16H15NOS

2-[(3,4-Dimethylphenoxy)methyl]-1,3-benzothiazole

  • Molecular FormulaC16H15NOS
  • Average mass269.361 Da
  • Monoisotopic mass269.087433 Da
  • ChemSpider ID810167

More details:

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

2-[(3,4-Dimethylphenoxy)methyl]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[(3,4-Dimethylphenoxy)methyl]-1,3-benzothiazole [ACD/IUPAC Name]
2-[(3,4-Diméthylphénoxy)méthyl]-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-[(3,4-dimethylphenoxy)methyl]- [ACD/Index Name]
4-(benzothiazol-2-ylmethoxy)-1,2-dimethylbenzene
694516-49-9 [RN]

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

ZINC00520306 [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: 428.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 212.8±25.4 °C
    Index of Refraction: 1.649
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2091.81
    ACD/KOC (pH 5.5): 8287.52
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2091.85
    ACD/KOC (pH 7.4): 8287.68
    Polar Surface Area: 50 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 223.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-007  (Modified Grain method)
    Subcooled liquid VP: 8.52E-006 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):  0.8927
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1908
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4048
 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):  0.00114 Pa (8.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0871 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1810 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.638E+004
      Log Koc:  4.883 

 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 = 3.190 (BCF = 1550)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.408E+005  hours   (1.837E+004 days)
    Half-Life from Model Lake : 4.809E+006  hours   (2.004E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0124          2.78         1000       
   Water     8.37            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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