Found 303 results

Search term: MF = 'C_{16}H_{11}BrN_{2}O_{2}S'
ChemSpider 2D Image | (5Z)-2-[(4-Bromophenyl)amino]-5-(2-hydroxybenzylidene)-1,3-thiazol-4(5H)-one | C16H11BrN2O2S

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

  • Molecular FormulaC16H11BrN2O2S
  • Average mass375.240 Da
  • Monoisotopic mass373.972443 Da
  • ChemSpider ID1385468

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-[(4-Bromophenyl)amino]-5-(2-hydroxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-[(4-Bromophényl)amino]-5-(2-hydroxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-2-[(4-Bromphenyl)amino]-5-(2-hydroxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[(4-bromophenyl)amino]-5-[(2-hydroxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
4-thiazolidinone, 2-[(4-bromophenyl)imino]-5-[(2-hydroxyphenyl)methylene]-, (2Z,5Z)-
(2E,5Z)-2-(4-BROMOPHENYL)IMINO-5-[(2-HYDROXYPHENYL)METHYLIDENE]-1,3-THIAZOLIDIN-4-ONE
(2Z,5Z)-2-[(4-bromophenyl)imino]-5-(2-hydroxybenzylidene)-1,3-thiazolidin-4-one
(5Z)-2-(4-bromoanilino)-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
2-(4-Bromo-phenylimino)-5-(2-hydroxy-benzylidene)-thiazolidin-4-one
2-[(4-bromophenyl)imino]-5-(2-hydroxybenzylidene)-1,3-thiazolidin-4-one
More...

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

AK-968/37214048 [DBID]
ZINC04646622 [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: 527.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 272.6±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 602.97
    ACD/KOC (pH 5.5): 3399.87
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 513.71
    ACD/KOC (pH 7.4): 2896.57
    Polar Surface Area: 87 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 58.4±7.0 dyne/cm
    Molar Volume: 235.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  13.44
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -15.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3406
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.0842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2590
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1980
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 19.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  5.31E+006 
   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 =  75.8143 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 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    :  2.323E+005
      Log Koc:  5.366 

 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 = 2.086 (BCF = 121.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+014  hours   (1.001E+013 days)
    Half-Life from Model Lake : 2.621E+015  hours   (1.092E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.51e-008       2.69         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement