ChemSpider 2D Image | (5Z)-5-Benzylidene-2-[(4-hydroxyphenyl)amino]-1,3-thiazol-4(5H)-one | C16H12N2O2S

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

  • Molecular FormulaC16H12N2O2S
  • Average mass296.344 Da
  • Monoisotopic mass296.061951 Da
  • ChemSpider ID821472

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5Z)-5-Benzylidene-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
(5Z)-5-Benzylidene-2-[(4-hydroxyphenyl)amino]-1,3-thiazol-4(5H)-one
4(5H)-thiazolone, 2-[(4-hydroxyphenyl)amino]-5-(phenylmethylene)-, (5Z)-
4-thiazolidinone, 2-[(4-hydroxyphenyl)imino]-5-(phenylmethylene)-, (2E,5Z)-
(2E,5Z)-5-BENZYLIDENE-2-(4-HYDROXYPHENYL)IMINO-1,3-THIAZOLIDIN-4-ONE
(2Z,5Z)-5-benzylidene-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
(2Z,5Z)-5-benzylidene-2-[(4-hydroxyphenyl)imino]-2,5-dihydro-1,3-thiazol-4-ol
(5Z)-5-benzylidene-2-(4-hydroxyanilino)-1,3-thiazol-4-one
1883524-34-2 [RN]
2-[(4-hydroxyphenyl)amino]-5-(phenylmethylene)-1,3-thiazolin-4-one
More...

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

AF-399/13081011 [DBID]
BIM-0013020.P001 [DBID]
ZINC00542474 [DBID]
ZINC01015778 [DBID]
ZINC01774064 [DBID]
ZINC04567488 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 256.1±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.57
ACD/KOC (pH 5.5): 889.63
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.02
ACD/KOC (pH 7.4): 884.33
Polar Surface Area: 87 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 223.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-011  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  229.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6166
   Biowin2 (Non-Linear Model)     :   0.4016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1828
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0752
 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):  1.08E-006 Pa (8.1E-009 mm Hg)
  Log Koa (Koawin est  ): 18.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78 
       Octanol/air (Koa) model:  2.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6891 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.405E+005
      Log Koc:  5.148 

 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 = 1.401 (BCF = 25.16)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.542E+013  hours   (3.559E+012 days)
    Half-Life from Model Lake : 9.318E+014  hours   (3.883E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.4e-008        2.37         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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