ChemSpider 2D Image | (5Z)-2-[(3-Bromophenyl)amino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazol-4(5H)-one | C17H13BrN2O3S

(5Z)-2-[(3-Bromophenyl)amino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC17H13BrN2O3S
  • Average mass405.266 Da
  • Monoisotopic mass403.983032 Da
  • ChemSpider ID1178655

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-[(3-Bromophenyl)amino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-[(3-Bromophényl)amino]-5-(4-hydroxy-3-méthoxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-2-[(3-Bromphenyl)amino]-5-(4-hydroxy-3-methoxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[(3-bromophenyl)amino]-5-[(4-hydroxy-3-methoxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
4-thiazolidinone, 2-[(3-bromophenyl)imino]-5-[(4-hydroxy-3-methoxyphenyl)methylene]-, (2E,5Z)-
(2E,5Z)-2-[(3-bromophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one
(2E,5Z)-2-[(3-bromophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-2,5-dihydro-1,3-thiazol-4-ol
(5Z)-2-(3-bromoanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
2-(3-Bromo-phenylamino)-5-(4-hydroxy-3-methoxy-benzylidene)-thiazol-4-one
2-(3-Bromo-phenylimino)-5-(4-hydroxy-3-methoxy-benzylidene)-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01452246 [DBID]
ZINC04695912 [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: 545.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 283.6±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 97.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.27
    ACD/KOC (pH 5.5): 2689.13
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 408.94
    ACD/KOC (pH 7.4): 2532.33
    Polar Surface Area: 96 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 257.4±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  3.258
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -16.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4582
   Biowin2 (Non-Linear Model)     :   0.0402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0309  (months      )
   Biowin4 (Primary Survey Model) :   3.1180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1609
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0041
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 20.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  5.93E+007 
   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 =  87.0412 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.653E+005
      Log Koc:  5.218 

 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 = 1.951 (BCF = 89.38)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.225E+015  hours   (1.76E+014 days)
    Half-Life from Model Lake : 4.609E+016  hours   (1.92E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       7.15e-009       2.41         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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