ChemSpider 2D Image | 4-methoxy-7-methylbenzo[d]thiazol-2-amine | C9H10N2OS

4-methoxy-7-methylbenzo[d]thiazol-2-amine

  • Molecular FormulaC9H10N2OS
  • Average mass194.253 Da
  • Monoisotopic mass194.051376 Da
  • ChemSpider ID1544745

More details:

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

2-Benzothiazolamine, 4-methoxy-7-methyl- [ACD/Index Name]
4-Methoxy-7-methyl-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
4-Methoxy-7-methyl-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
4-Méthoxy-7-méthyl-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
4-methoxy-7-methyl-1,3-benzothiazol-2-ylamine
4-methoxy-7-methylbenzo[d]thiazol-2-amine
88686-30-0 [RN]
MFCD04448826 [MDL number]
[88686-30-0] [RN]
2-Benzothiazolamine, 4-methoxy-7-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02455744 [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: 362.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.8±25.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.18
    ACD/KOC (pH 5.5): 278.88
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.52
    ACD/KOC (pH 7.4): 312.96
    Polar Surface Area: 76 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 148.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  265.5
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1772.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.7629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 12.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9656 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): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1938
      Log Koc:  3.287 

 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 = 1.325 (BCF = 21.15)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.455E+007  hours   (3.94E+006 days)
    Half-Life from Model Lake : 1.032E+009  hours   (4.298E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       6.99e-005       1.28         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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