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ChemSpider 2D Image | 2-(4-Dimethylamino-benzylidene)-benzo[4,5]imidazo[2,1-b]thiazol-3-one | C18H15N3OS

2-(4-Dimethylamino-benzylidene)-benzo[4,5]imidazo[2,1-b]thiazol-3-one

  • Molecular FormulaC18H15N3OS
  • Average mass321.396 Da
  • Monoisotopic mass321.093567 Da
  • ChemSpider ID594195

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[4-(Dimethylamino)benzyliden][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-[4-(Dimethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-[4-(Diméthylamino)benzylidène][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
2-((4-(Dimethylamino)phenyl)methylene)thiazolo(3,2-a)benzimidazol-3(2H)-one
2-(4-(Dimethylamino)benzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
2-(4-Dimethylamino-benzylidene)-benzo[4,5]imidazo[2,1-b]thiazol-3-one
Thiazolo(3,2-a)benzimidazol-3(2H)-one, 2-((4-(dimethylamino)phenyl)methylene)-
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[4-(dimethylamino)phenyl]methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
124301-10-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS134911 [DBID]
AIDS-134911 [DBID]
BIM-0005306.P001 [DBID]
NSC633952 [DBID]
ZINC00047584 [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: 551.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±32.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1319.84
    ACD/KOC (pH 5.5): 5953.97
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1324.72
    ACD/KOC (pH 7.4): 5975.99
    Polar Surface Area: 63 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 244.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-011  (Modified Grain method)
    Subcooled liquid VP: 8.88E-009 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):  3.605
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3893
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2341  (months      )
   Biowin4 (Primary Survey Model) :   3.0960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2561
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2349
 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):  1.18E-006 Pa (8.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.9446 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.788 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2247
      Log Koc:  3.352 

 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 = 2.371 (BCF = 235.1)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.222E+008  hours   (2.176E+007 days)
    Half-Life from Model Lake : 5.697E+009  hours   (2.374E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00127         0.567        1000       
   Water     8.89            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.6             1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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