ChemSpider 2D Image | 2-Methyl-1,3-benzothiazole-6-carbonitrile | C9H6N2S

2-Methyl-1,3-benzothiazole-6-carbonitrile

  • Molecular FormulaC9H6N2S
  • Average mass174.222 Da
  • Monoisotopic mass174.025162 Da
  • ChemSpider ID125802

More details:

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

2-Methyl-1,3-benzothiazol-6-carbonitril [German] [ACD/IUPAC Name]
2-Methyl-1,3-benzothiazole-6-carbonitrile [ACD/IUPAC Name]
2-Méthyl-1,3-benzothiazole-6-carbonitrile [French] [ACD/IUPAC Name]
42474-60-2 [RN]
6-Benzothiazolecarbonitrile, 2-methyl- [ACD/Index Name]
[42474-60-2] [RN]
2-methyl-6-benzothiazolecarbonitrile
2-Methyl-6-cyanobenzothiazole
2-methylbenzo[d]thiazole-6-carbonitrile
6-Benzothiazolecarbonitrile, 2-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 325.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.4±20.4 °C
    Index of Refraction: 1.664
    Molar Refractivity: 49.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.46
    ACD/KOC (pH 5.5): 343.12
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.46
    ACD/KOC (pH 7.4): 343.12
    Polar Surface Area: 65 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 133.3±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000491 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):  372.3
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -6.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.1677
 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):  0.0655 Pa (0.000491 mm Hg)
  Log Koa (Koawin est  ): 9.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.0214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0398 E-12 cm3/molecule-sec
      Half-Life =     5.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  957
      Log Koc:  2.981 

 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 = 1.043 (BCF = 11.03)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+005  hours   (8070 days)
    Half-Life from Model Lake : 2.113E+006  hours   (8.804E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0347          126          1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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