ChemSpider 2D Image | 5-Methylbenzo[d]oxazole-2(3H)-thione | C8H7NOS

5-Methylbenzo[d]oxazole-2(3H)-thione

  • Molecular FormulaC8H7NOS
  • Average mass165.212 Da
  • Monoisotopic mass165.024841 Da
  • ChemSpider ID619381

More details:

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

2(3H)-Benzoxazolethione, 5-methyl- [ACD/Index Name]
22876-22-8 [RN]
5-Methyl-1,3-benzoxazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-Methyl-1,3-benzoxazole-2(3H)-thione [ACD/IUPAC Name]
5-Méthyl-1,3-benzoxazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-Methylbenzo[d]oxazole-2(3H)-thione
MFCD00052492 [MDL number]
2-mercapto-5-methylbenzo[d]oxazole
2-Mercapto-5-methylbenzoxazole
2-Mercapto-6-methylbenzoxazole
More...

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

Maybridge1_007363 [DBID]
ZINC00100723 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B20515
      36/37/38 Alfa Aesar B20515
      H315-H319-H335 Alfa Aesar B20515
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20515
      Warning Alfa Aesar B20515
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20515

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

Density: 1.3±0.1 g/cm3
Boiling Point: 270.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 117.3±25.4 °C
Index of Refraction: 1.661
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.40
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 128.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000337 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):  671.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2433
   Biowin6 (MITI Non-Linear Model):   0.2392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.0449 Pa (0.000337 mm Hg)
  Log Koa (Koawin est  ): 6.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-005 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  8.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4656 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.089 (BCF = 12.27)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      650.1  hours   (27.09 days)
    Half-Life from Model Lake :       7199  hours   (300 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           2.66         1000       
   Water     25.6            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 884 hr

Click to predict properties on the Chemicalize site


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