ChemSpider 2D Image | (5Z)-2-(2-Bromophenyl)-5-[4-(diethylamino)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one | C21H19BrN4OS

(5Z)-2-(2-Bromophenyl)-5-[4-(diethylamino)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one

  • Molecular FormulaC21H19BrN4OS
  • Average mass455.371 Da
  • Monoisotopic mass454.046295 Da
  • ChemSpider ID1502290

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-(2-Bromophenyl)-5-[4-(diethylamino)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5Z)-2-(2-Bromophényl)-5-[4-(diéthylamino)benzylidène][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
(5Z)-2-(2-Bromphenyl)-5-[4-(diethylamino)benzyliden][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 2-(2-bromophenyl)-5-[[4-(diethylamino)phenyl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-(2-bromophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
618853-39-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 637.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 119.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.99
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9187.42
    ACD/KOC (pH 5.5): 23494.82
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9753.06
    ACD/KOC (pH 7.4): 24941.34
    Polar Surface Area: 76 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 310.1±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.88E-010 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):  0.005987
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -10.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2152
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8021  (months      )
   Biowin4 (Primary Survey Model) :   2.7492  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3891
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1829
 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):  7.84E-008 Pa (5.88E-010 mm Hg)
  Log Koa (Koawin est  ): 17.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.9772 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   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    :  4.264E+005
      Log Koc:  5.630 

 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 = 4.135 (BCF = 1.363e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+009  hours   (1.154E+008 days)
    Half-Life from Model Lake : 3.022E+010  hours   (1.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00223         1.24         1000       
   Water     1.93            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

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