Found 19 results

Search term: MF = 'C_{21}H_{13}BrN_{2}O_{2}S'
ChemSpider 2D Image | 3-[2-(4-Bromobenzyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2H-chromen-2-one | C21H13BrN2O2S

3-[2-(4-Bromobenzyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2H-chromen-2-one

  • Molecular FormulaC21H13BrN2O2S
  • Average mass437.309 Da
  • Monoisotopic mass435.988098 Da
  • ChemSpider ID11971997

More details:

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

2H-1-Benzopyran-2-one, 3-[2-[(4-bromophenyl)methyl]imidazo[2,1-b]thiazol-6-yl]- [ACD/Index Name]
3-[2-(4-Brombenzyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[2-(4-Bromobenzyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2H-chromen-2-one [ACD/IUPAC Name]
3-[2-(4-Bromobenzyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[2-(4-Bromo-benzyl)-imidazo[2,1-b]thiazol-6-yl]-chromen-2-one
3-[2-[(4-bromophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one
881970-87-2 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.745
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.86
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 4885.25
    ACD/KOC (pH 5.5): 11817.60
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 11658.07
    ACD/KOC (pH 7.4): 28201.28
    Polar Surface Area: 72 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 274.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.14E-011 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):  0.01321
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.4446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1621  (months      )
   Biowin4 (Primary Survey Model) :   3.2237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0457
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1417
 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):  4.19E-009 Pa (3.14E-011 mm Hg)
  Log Koa (Koawin est  ): 17.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  717 
       Octanol/air (Koa) model:  2.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1856 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.204E+005
      Log Koc:  5.343 

 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 = 3.928 (BCF = 8463)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+010  hours   (2.024E+009 days)
    Half-Life from Model Lake :   5.3E+011  hours   (2.208E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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          0.912        1000       
   Water     2.51            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

    Click to predict properties on the Chemicalize site


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