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Search term: PQRIUHLXIXELCP-MHWRWJLKBO (Found by InChIKey (full match))
ChemSpider 2D Image | (2E)-2-[3-Bromo-4-(dimethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C18H14BrN3OS

(2E)-2-[3-Bromo-4-(dimethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC18H14BrN3OS
  • Average mass400.292 Da
  • Monoisotopic mass399.004089 Da
  • ChemSpider ID1372457

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[3-Brom-4-(dimethylamino)benzyliden][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-[3-Bromo-4-(dimethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2E)-2-[3-Bromo-4-(diméthylamino)benzylidène][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[3-bromo-4-(dimethylamino)phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
2-(3-Bromo-4-dimethylamino-benzylidene)-benzo[4,5]imidazo[2,1-b]thiazol-3-one
352523-17-2 [RN]
PQRIUHLXIXELCP-MHWRWJLKSA-N

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

AG-690/36107029 [DBID]
BAS 00323451 [DBID]
ZINC00809040 [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: 586.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±32.9 °C
    Index of Refraction: 1.725
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.63
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5883.24
    ACD/KOC (pH 5.5): 17369.85
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5887.34
    ACD/KOC (pH 7.4): 17381.97
    Polar Surface Area: 63 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 257.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.2079
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2414
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9238  (months      )
   Biowin4 (Primary Survey Model) :   2.8287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3323
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1394
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 15.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.5998 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.154 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3715
      Log Koc:  3.570 

 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 = 3.057 (BCF = 1139)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+009  hours   (6.101E+007 days)
    Half-Life from Model Lake : 1.597E+010  hours   (6.656E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0026          0.729        1000       
   Water     7.09            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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