Found 3 results

Search term: QYXYANADFPLRFX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[(2Z)-2-(2-Hydroxybenzylidene)hydrazino]-1,3-thiazol-4(5H)-one | C10H9N3O2S

2-[(2Z)-2-(2-Hydroxybenzylidene)hydrazino]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID12107776

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(2Z)-(2-Hydroxybenzylidene)hydrazono]-1,3-thiazolidin-4-one
2-[(2Z)-2-(2-Hydroxybenzyliden)hydrazino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(2Z)-2-(2-Hydroxybenzylidene)hydrazino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(2Z)-2-(2-Hydroxybenzylidène)hydrazino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 2-hydroxy-, 1-[2-[(2E)-4-oxo-2-thiazolidinylidene]hydrazone] [ACD/Index Name]
22067-36-3 [RN]
2-hydroxybenzaldehyde ((2E)-4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

Density: 1.5±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 62.2±0.0 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.51
ACD/KOC (pH 5.5): 693.53
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 46.56
ACD/KOC (pH 7.4): 492.91
Polar Surface Area: 99 Å2
Polarizability: 24.7±0.0 10-24cm3
Surface Tension: 63.4±0.0 dyne/cm
Molar Volume: 159.8±0.0 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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1389
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72076 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       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]:  5.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -14.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7534  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2459
   Biowin6 (MITI Non-Linear Model):   0.1287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1197
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 16.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  1.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8820 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6472
      Log Koc:  3.811 

 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 = 1.006 (BCF = 10.14)
       log Kow used: 2.22 (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:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       5.13e-009       4.86         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement