ChemSpider 2D Image | 5-Amino-2-methylbenzothiazole | C8H8N2S

5-Amino-2-methylbenzothiazole

  • Molecular FormulaC8H8N2S
  • Average mass164.227 Da
  • Monoisotopic mass164.040817 Da
  • ChemSpider ID33314

More details:

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

13382-43-9 [RN]
2-Methyl-1,3-benzothiazol-5-amin [German] [ACD/IUPAC Name]
2-Methyl-1,3-benzothiazol-5-amine [ACD/IUPAC Name]
2-Méthyl-1,3-benzothiazol-5-amine [French] [ACD/IUPAC Name]
2-methylbenzo[d]thiazol-5-amine
5-Amino-2-methylbenzothiazole
5-Benzothiazolamine, 2-methyl- [ACD/Index Name]
MFCD00226291 [MDL number]
[13382-43-9] [RN]
2-Methyl-1, 3-benzothiazol-5-amine
More...

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

A4137/0176377 [DBID]
CCRIS 4693 [DBID]
MFCD00012692 [DBID]
ZERO/004895 [DBID]
ZINC00294934 [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: 325.0±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: 1.726
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 157.74
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.32
ACD/KOC (pH 7.4): 158.55
Polar Surface Area: 67 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 124.8±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000635 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):  1902
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3184.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.3423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0998
 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):  0.0847 Pa (0.000635 mm Hg)
  Log Koa (Koawin est  ): 10.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2295 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 0.685 (BCF = 4.847)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.139E+006  hours   (2.141E+005 days)
    Half-Life from Model Lake : 5.606E+007  hours   (2.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00149         2.15         1000       
   Water     27              900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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