ChemSpider 2D Image | 2-methyl-5-nitrobenzothiazole | C8H6N2O2S

2-methyl-5-nitrobenzothiazole

  • Molecular FormulaC8H6N2O2S
  • Average mass194.210 Da
  • Monoisotopic mass194.014999 Da
  • ChemSpider ID68730

More details:

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

2941-66-4 [RN]
2-Methyl-5-nitro-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-methyl-5-nitro-1,3-benzothiazole [ACD/IUPAC Name]
2-Méthyl-5-nitro-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-methyl-5-nitrobenzothiazole
2-Methyl-5-nitro-benzothiazole
Benzothiazole, 2-methyl-5-nitro- [ACD/Index Name]
MFCD00602735 [MDL number]
2-(dihydroxymethyl)-2,5-dihydrofuran-2,5-diol
2-Methyl-5-nitrobenzo[d]thiazole
More...

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

545821_ALDRICH [DBID]
CBDivE_000815 [DBID]
ZINC00294923 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25354
      36/37/38 Alfa Aesar B25354
      H315-H319-H335 Alfa Aesar B25354
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25354
      Warning Alfa Aesar B25354
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25354

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 157.3±20.4 °C
Index of Refraction: 1.700
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.30
ACD/KOC (pH 5.5): 418.71
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.30
ACD/KOC (pH 7.4): 418.71
Polar Surface Area: 87 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 134.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000291 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):  130.7
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -7.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4047
   Biowin2 (Non-Linear Model)     :   0.1570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  0.0388 Pa (0.000291 mm Hg)
  Log Koa (Koawin est  ): 9.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-005 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.0907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4446 E-12 cm3/molecule-sec
      Half-Life =     7.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1861
      Log Koc:  3.270 

 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 = 1.251 (BCF = 17.83)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.006E+005  hours   (2.086E+004 days)
    Half-Life from Model Lake : 5.461E+006  hours   (2.275E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0134          178          1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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