ChemSpider 2D Image | 4-(2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOL-6-YL)ANILINE | C11H11N3S

4-(2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOL-6-YL)ANILINE

  • Molecular FormulaC11H11N3S
  • Average mass217.290 Da
  • Monoisotopic mass217.067368 Da
  • ChemSpider ID2058060

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

4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)anilin [German] [ACD/IUPAC Name]
4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)aniline [French] [ACD/IUPAC Name]
4-(2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOL-6-YL)ANILINE [ACD/IUPAC Name]
Benzenamine, 4-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)- [ACD/Index Name]
[4-(2,3-dihydroimidazo[2,1-{b}][1,3]thiazol-6-yl)phenyl]amine
[4335-34-6] [RN]
2,3-dihydro-6-p-aminophenylimidazo<2,1-b>thiazole
4-(2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOL-6-YL)ANILINE TECH.
4-(2,3-Dihydroimidazo[2,1-b]thiazol-6-yl)aniline
4-(2H,3H-imidazo[2,1-b]1,3-thiazolidin-6-yl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_002555 [DBID]
SDCCGMLS-0066111.P001 [DBID]
ZINC00153720 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 472.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.4±26.5 °C
    Index of Refraction: 1.764
    Molar Refractivity: 62.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 44.67
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.02
    ACD/KOC (pH 7.4): 153.09
    Polar Surface Area: 69 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 150.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  269.7
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  975.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.329E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4103
   Biowin2 (Non-Linear Model)     :   0.1209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1589
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7824 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  598.5
      Log Koc:  2.777 

 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 = 1.212 (BCF = 16.28)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+007  hours   (1.289E+006 days)
    Half-Life from Model Lake : 3.375E+008  hours   (1.406E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000349        2.11         1000       
   Water     16.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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