ChemSpider 2D Image | 5-METHOXYBENZOTHIAZOLE | C8H7NOS

5-METHOXYBENZOTHIAZOLE

  • Molecular FormulaC8H7NOS
  • Average mass165.212 Da
  • Monoisotopic mass165.024841 Da
  • ChemSpider ID11227131

More details:

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

2942-14-5 [RN]
5-methoxy-1,3-benzothiazol
5-Methoxy-1,3-benzothiazol [German] [ACD/IUPAC Name]
5-Methoxy-1,3-benzothiazole [ACD/IUPAC Name]
5-Méthoxy-1,3-benzothiazole [French] [ACD/IUPAC Name]
5-METHOXYBENZOTHIAZOLE
Benzothiazole, 5-methoxy- [ACD/Index Name]
"5-METHOXY-1,3-BENZOTHIAZOLE"|"5-METHOXY-1,3-BENZOTHIAZOLE"
[2942-14-5] [RN]
5-Methoxybenzo[d]thiazole
More...
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. 203489
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 203489

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 119.8±19.8 °C
Index of Refraction: 1.646
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.14
ACD/KOC (pH 5.5): 298.57
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.14
ACD/KOC (pH 7.4): 298.60
Polar Surface Area: 50 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 130.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00483 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):  776
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -6.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.3963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 8.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  4.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0297 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.1
      Log Koc:  2.851 

 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 = 1.032 (BCF = 10.78)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.405E+004  hours   (1419 days)
    Half-Life from Model Lake : 3.716E+005  hours   (1.548E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.188           3.29         1000       
   Water     25.1            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 536 hr

Click to predict properties on the Chemicalize site


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