ChemSpider 2D Image | 4-Methoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-amine | C12H15N3O2S

4-Methoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-amine

  • Molecular FormulaC12H15N3O2S
  • Average mass265.331 Da
  • Monoisotopic mass265.088501 Da
  • ChemSpider ID9577757

More details:

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

2-Benzothiazolamine, 4-methoxy-7-(4-morpholinyl)- [ACD/Index Name]
383865-57-4 [RN]
4-Methoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
4-Methoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
4-Méthoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
4-METHOXY-7-(MORPHOLIN-4-YL)-1,3-BENZOTHIAZOL-2-AMINE
[383865-57-4] [RN]
2-Amino-4-methoxy-7-morpholinobenzo[d]thiazole
4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine
4-Methoxy-7-morpholinobenzo[d]thiazol-2-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.3±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 89 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 195.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-008  (Modified Grain method)
    Subcooled liquid VP: 3.02E-006 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):  487.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.136E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0332
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1563  (months      )
   Biowin4 (Primary Survey Model) :   3.1359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0273
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3463
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 15.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.6486 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.938 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1388
      Log Koc:  3.143 

 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 = 0.743 (BCF = 5.53)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+012  hours   (4.664E+010 days)
    Half-Life from Model Lake : 1.221E+013  hours   (5.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       8.85e-009       0.931        1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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