ChemSpider 2D Image | 2,3-Dihydroimidazo(2,1-b)benzothiazol-6-amine | C9H9N3S

2,3-Dihydroimidazo(2,1-b)benzothiazol-6-amine

  • Molecular FormulaC9H9N3S
  • Average mass191.253 Da
  • Monoisotopic mass191.051712 Da
  • ChemSpider ID572695

More details:

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

2,3-Dihydroimidazo(2,1-b)benzothiazol-6-amine
2,3-Dihydroimidazo[2,1-b][1,3]benzothiazol-6-amin [German] [ACD/IUPAC Name]
2,3-Dihydroimidazo[2,1-b][1,3]benzothiazol-6-amine [ACD/IUPAC Name]
2,3-Dihydroimidazo[2,1-b][1,3]benzothiazol-6-amine [French] [ACD/IUPAC Name]
2,3-DIHYDROIMIDAZO[2,1-B]BENZOTHIAZOL-6-AMINE
278-892-8 [EINECS]
78291-99-3 [RN]
Imidazo[2,1-b]benzothiazol-6-amine, 2,3-dihydro- [ACD/Index Name]
[78291-99-3] [RN]
1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00044717 [DBID]
EU-0066597 [DBID]
MLS000071391 [DBID]
SDCCGMLS-0001339.P002 [DBID]
SMR000035340 [DBID]
ZINC00066032 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 430.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.2±29.3 °C
    Index of Refraction: 1.852
    Molar Refractivity: 53.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.49
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.61
    Polar Surface Area: 67 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 74.0±7.0 dyne/cm
    Molar Volume: 118.7±7.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  684.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.909E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4227
   Biowin2 (Non-Linear Model)     :   0.1660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0319
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 11.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5730 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  935.3
      Log Koc:  2.971 

 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 = 0.968 (BCF = 9.286)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.514E+007  hours   (3.964E+006 days)
    Half-Life from Model Lake : 1.038E+009  hours   (4.325E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       7.73e-005       1.24         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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