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ChemSpider 2D Image | 2-AMINO-4-METHOXYBENZOTHIAZOLE | C8H8N2OS

2-AMINO-4-METHOXYBENZOTHIAZOLE

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID20321

More details:






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

4-Methoxy-2-benzothiazolamine
226-763-1 [EINECS]
2-AMINO-4-METHOXYBENZOTHIAZOLE
2-Benzothiazolamine, 4-methoxy- [ACD/Index Name]
4-Methoxy-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
4-methoxy-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
4-Méthoxy-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
4-Methoxy-2-aminobenzothiazole
5464-79-9 [RN]
[5464-79-9]
More...

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

7E3D8644F2 [DBID]
MFCD00005792 [DBID]
138215_ALDRICH [DBID]
AIDS038775 [DBID]
AIDS-038775 [DBID]
BRN 0141363 [DBID]
CCRIS 4693 [DBID]
IFLab1_006388 [DBID]
NCGC00091406-01 [DBID]
NSC 28740 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 347.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 163.9±25.7 °C
Index of Refraction: 1.705
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.09
ACD/KOC (pH 5.5): 228.71
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.63
ACD/KOC (pH 7.4): 237.46
Polar Surface Area: 76 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 132.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000309 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):  914.1
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5513.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.431E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5599
   Biowin2 (Non-Linear Model)     :   0.6880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3704
 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):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 11.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  0.0923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1172
      Log Koc:  3.069 

 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 = 0.904 (BCF = 8.014)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+008  hours   (4.188E+006 days)
    Half-Life from Model Lake : 1.097E+009  hours   (4.569E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       7.31e-005       1.28         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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