ChemSpider 2D Image | MFCD00532558 | C10H9N3O2S

MFCD00532558

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID10858855

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(2E)-(2-Hydroxybenzylidene)hydrazono]-1,3-thiazolidin-4-one
2-[(2E)-2-(2-Hydroxybenzyliden)hydrazino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(2E)-2-(2-Hydroxybenzylidene)hydrazino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(2E)-2-(2-Hydroxybenzylidène)hydrazino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
2-[(2-Hydroxy-benzylidene)-hydrazono]-thiazolidin-4-one
2-Hydroxybenzaldehyde [(2Z)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazone
Benzaldehyde, 2-hydroxy-, 1-[2-(4,5-dihydro-4-oxo-2-thiazolyl)hydrazone] [ACD/Index Name]
Benzaldehyde, 2-hydroxy-, 1-[2-[(2Z)-4-oxo-2-thiazolidinylidene]hydrazone]
MFCD00532558
(2Z)-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-1,3-thiazolidin-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 412.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 203.4±29.3 °C
Index of Refraction: 1.707
Molar Refractivity: 62.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.32
ACD/KOC (pH 5.5): 184.93
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 8.89
ACD/KOC (pH 7.4): 159.32
Polar Surface Area: 99 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 159.8±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 5.83E-007 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):  1.063e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -14.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7514
   Biowin2 (Non-Linear Model)     :   0.6403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4482
 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):  7.77E-005 Pa (5.83E-007 mm Hg)
  Log Koa (Koawin est  ): 15.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.582 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3820 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.19E+004
      Log Koc:  4.622 

 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 = 0.209 (BCF = 1.619)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+013  hours   (6.374E+011 days)
    Half-Life from Model Lake : 1.669E+014  hours   (6.954E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.07e-009       2.33         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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