ChemSpider 2D Image | (5E)-5-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one | C15H15BrN2O4S

(5E)-5-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC15H15BrN2O4S
  • Average mass399.260 Da
  • Monoisotopic mass397.993591 Da
  • ChemSpider ID1526435

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(3-Brom-4-hydroxy-5-methoxybenzyliden)-2-(4-morpholinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-5-(3-Bromo-4-hydroxy-5-méthoxybenzylidène)-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-2-(4-morpholinyl)-, (5E)- [ACD/Index Name]
morpholinium, 4-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-4,5-dihydro-4-oxo-2-thiazolyl]-, inner salt
(5E)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-2-(morpholin-4-yl)-1,3-thiazol-4(5H)-one
2-bromo-6-methoxy-4-[(E)-(2-morpholin-4-ium-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenolate
2-bromo-6-methoxy-4-{(E)-[2-(morpholin-4-ium-4-yl)-4-oxo-1,3-thiazol-5(4H)-ylidene]methyl}phenolate
5-(3-Bromo-4-hydroxy-5-methoxy-benzylidene)-2-morpholin-4-yl-thiazol-4-one
58215-67-1 [RN]

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

ZINC02421281 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 516.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 266.1±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 90.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.76
    ACD/KOC (pH 5.5): 363.26
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 8.84
    ACD/KOC (pH 7.4): 120.02
    Polar Surface Area: 97 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 237.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  171.3
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -18.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3475
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1704  (months      )
   Biowin4 (Primary Survey Model) :   3.2253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0540
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0136
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 19.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6651 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.717E+004
      Log Koc:  4.235 

 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 = 0.433 (BCF = 2.711)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.005E+016  hours   (2.919E+015 days)
    Half-Life from Model Lake : 7.642E+017  hours   (3.184E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.84e-010       1.27         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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